2-N-(1,3-benzodioxol-5-yl)-4-N-(2-fluoro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine

C38H31F5N8O4 — CID 158013806

IUPAC2-N-(1,3-benzodioxol-5-yl)-4-N-(2-fluoro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc3c(c2)OCO3)nc1Nc1cccc(C)c1F.Cc1cnc(Nc2cccc(C(F)(F)F)c2F)nc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H14F4N4O2.C19H17FN4O2/c1-10-8-24-18(26-13-4-2-3-12(16(13)20)19(21,22)23)27-17(10)25-11-5-6-14-15(7-11)29-9-28-14;1-11-4-3-5-14(17(11)20)23-18-12(2)9-21-19(24-18)22-13-6-7-15-16(8-13)26-10-25-15/h2-8H,9H2,1H3,(H2,24,25,26,27);3-9H,10H2,1-2H3,(H2,21,22,23,24)
InChIKeyFFFIHDYDOHVERS-UHFFFAOYSA-N
MW758.71 g/mol
LogP9.61
Rot. Bonds8

About 2-N-(1,3-benzodioxol-5-yl)-4-N-(2-fluoro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine

2-N-(1,3-benzodioxol-5-yl)-4-N-(2-fluoro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine (PubChem CID 158013806) has the molecular formula C38H31F5N8O4 and a molecular weight of 758.71 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-yl)-4-N-(2-fluoro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-yl)-4-N-(2-fluoro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine
PubChem CID158013806
Molecular FormulaC38H31F5N8O4
Molecular Weight758.71 g/mol
Exact Mass758.24
IUPAC Name2-N-(1,3-benzodioxol-5-yl)-4-N-(2-fluoro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc3c(c2)OCO3)nc1Nc1cccc(C)c1F.Cc1cnc(Nc2cccc(C(F)(F)F)c2F)nc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H14F4N4O2.C19H17FN4O2/c1-10-8-24-18(26-13-4-2-3-12(16(13)20)19(21,22)23)27-17(10)25-11-5-6-14-15(7-11)29-9-28-14;1-11-4-3-5-14(17(11)20)23-18-12(2)9-21-19(24-18)22-13-6-7-15-16(8-13)26-10-25-15/h2-8H,9H2,1H3,(H2,24,25,26,27);3-9H,10H2,1-2H3,(H2,21,22,23,24)
InChIKeyFFFIHDYDOHVERS-UHFFFAOYSA-N
XLogP9.61
TPSA136.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.71
LogP ≤ 59.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-N-(1,3-benzodioxol-5-yl)-4-N-(2-fluoro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10266549, Example 258
CID 118905869
US10266549, Example 165b
CID 118906004
US10266549, Example 213
CID 118906116
1-(1,3-Benzodioxol-5-yl)-3-[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]urea
CID 44525963
N-(benzo[d][1,3]dioxol-5-yl)-8-(6-methylpyridin-3-yl)quinazolin-2-amine
CID 54583281
N-(3,4-dimethoxyphenyl)-2-phenylpyrido[2,3-d]pyrimidin-4-amine
CID 137648334
N-[2-[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide
CID 155518004
4-[Benzo[1,3]dioxol-5-ylamino]-2-[indan-5-ylamino]-pyrimidine hydrochloride
CID 9548009
4-(2-(2,2-Difluorobenzo[d][1,3]dioxol-5-ylamino)pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine
CID 59548391
4-N-[(7S,8aS)-3,3-dimethyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]-2-N-[3-(difluoromethoxy)-4-methoxyphenyl]-5-fluoropyrimidine-2,4-diamine
CID 89852782
US10266549, Example 178a
CID 118905605
US10266549, Example 139*
CID 118905626

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-4-N-(2-fluoro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-4-N-(2-fluoro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine (CID 158013806) is 2-N-(1,3-benzodioxol-5-yl)-4-N-(2-fluoro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-yl)-4-N-(2-fluoro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-yl)-4-N-(2-fluoro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine is Cc1cnc(Nc2ccc3c(c2)OCO3)nc1Nc1cccc(C)c1F.Cc1cnc(Nc2cccc(C(F)(F)F)c2F)nc1Nc1ccc2c(c1)OCO2.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-yl)-4-N-(2-fluoro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine?
The InChIKey is FFFIHDYDOHVERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N4O2.C19H17FN4O2/c1-10-8-24-18(26-13-4-2-3-12(16(13)20)19(21,22)23)27-17(10)25-11-5-6-14-15(7-11)29-9-28-14;1-11-4-3-5-14(17(11)20)23-18-12(2)9-21-19(24-18)22-13-6-7-15-16(8-13)26-10-25-15/h2-8H,9H2,1H3,(H2,24,25,26,27);3-9H,10H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 2-N-(1,3-benzodioxol-5-yl)-4-N-(2-fluoro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine?
2-N-(1,3-benzodioxol-5-yl)-4-N-(2-fluoro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine has a molecular weight of 758.71 g/mol, XLogP of 9.61, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzodioxol-5-yl)-4-N-(2-fluoro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 158013806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).