4-N-(1,3-benzodioxol-5-yl)-2-N-(4-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C19H15F3N4O3 — CID 118905668

IUPAC4-N-(1,3-benzodioxol-5-yl)-2-N-(4-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C19H15F3N4O3/c1-27-13-5-2-11(3-6-13)25-18-23-9-14(19(20,21)22)17(26-18)24-12-4-7-15-16(8-12)29-10-28-15/h2-9H,10H2,1H3,(H2,23,24,25,26)
InChIKeyGUHMZHKUAKHDJN-UHFFFAOYSA-N
MW404.35 g/mol
LogP4.72
Rot. Bonds5

About 4-N-(1,3-benzodioxol-5-yl)-2-N-(4-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-(1,3-benzodioxol-5-yl)-2-N-(4-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 118905668) has the molecular formula C19H15F3N4O3 and a molecular weight of 404.35 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-yl)-2-N-(4-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-yl)-2-N-(4-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID118905668
Molecular FormulaC19H15F3N4O3
Molecular Weight404.35 g/mol
Exact Mass404.11
IUPAC Name4-N-(1,3-benzodioxol-5-yl)-2-N-(4-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C19H15F3N4O3/c1-27-13-5-2-11(3-6-13)25-18-23-9-14(19(20,21)22)17(26-18)24-12-4-7-15-16(8-12)29-10-28-15/h2-9H,10H2,1H3,(H2,23,24,25,26)
InChIKeyGUHMZHKUAKHDJN-UHFFFAOYSA-N
XLogP4.72
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-N-(1,3-benzodioxol-5-yl)-4-N-(2,3-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 118908174
6-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
CID 118905956
2-N-(1,3-benzodioxol-5-yl)-4-N-[3,4-bis(ethenyl)cyclopent-3-en-1-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 145025616
N-(1,3-benzodioxol-5-yl)-8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride
CID 18918792
N-[[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]benzamide
CID 156831448
2-N-(1,3-benzodioxol-5-yl)-4-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112905279
N'-hydroxy-N-[4-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]octanediamide
CID 164616173
N-(1,3-benzodioxol-5-yl)-5-(4-methoxyanilino)pyridine-2-carboxamide
CID 109199937
2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol
CID 22060456
4-N-(1,3-benzodioxol-5-yl)-2-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112905311
4-N-(1,3-benzodioxol-5-yl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22542206
N-(4-methoxyphenyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine
CID 66554700

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-2-N-(4-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-2-N-(4-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 118905668) is 4-N-(1,3-benzodioxol-5-yl)-2-N-(4-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-yl)-2-N-(4-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-yl)-2-N-(4-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is COc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-yl)-2-N-(4-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is GUHMZHKUAKHDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O3/c1-27-13-5-2-11(3-6-13)25-18-23-9-14(19(20,21)22)17(26-18)24-12-4-7-15-16(8-12)29-10-28-15/h2-9H,10H2,1H3,(H2,23,24,25,26).
What are the key properties of 4-N-(1,3-benzodioxol-5-yl)-2-N-(4-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-(1,3-benzodioxol-5-yl)-2-N-(4-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 404.35 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-yl)-2-N-(4-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118905668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).