2-N-(1,3-benzodioxol-5-yl)-5-methyl-4-N-(3-phenoxyphenyl)pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-5-methyl-2-N-(3-phenoxyphenyl)pyrimidine-2,4-diamine

C48H40N8O6 — CID 158329512

IUPAC2-N-(1,3-benzodioxol-5-yl)-5-methyl-4-N-(3-phenoxyphenyl)pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-5-methyl-2-N-(3-phenoxyphenyl)pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc3c(c2)OCO3)nc1Nc1cccc(Oc2ccccc2)c1.Cc1cnc(Nc2cccc(Oc3ccccc3)c2)nc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/2C24H20N4O3/c1-16-14-25-24(28-23(16)26-18-10-11-21-22(13-18)30-15-29-21)27-17-6-5-9-20(12-17)31-19-7-3-2-4-8-19;1-16-14-25-24(27-18-10-11-21-22(13-18)30-15-29-21)28-23(16)26-17-6-5-9-20(12-17)31-19-7-3-2-4-8-19/h2*2-14H,15H2,1H3,(H2,25,26,27,28)
InChIKeyGPVGMKTXKKHZNP-UHFFFAOYSA-N
MW824.90 g/mol
LogP11.59
Rot. Bonds12

About 2-N-(1,3-benzodioxol-5-yl)-5-methyl-4-N-(3-phenoxyphenyl)pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-5-methyl-2-N-(3-phenoxyphenyl)pyrimidine-2,4-diamine

2-N-(1,3-benzodioxol-5-yl)-5-methyl-4-N-(3-phenoxyphenyl)pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-5-methyl-2-N-(3-phenoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 158329512) has the molecular formula C48H40N8O6 and a molecular weight of 824.90 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-yl)-5-methyl-4-N-(3-phenoxyphenyl)pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-5-methyl-2-N-(3-phenoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-yl)-5-methyl-4-N-(3-phenoxyphenyl)pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-5-methyl-2-N-(3-phenoxyphenyl)pyrimidine-2,4-diamine
PubChem CID158329512
Molecular FormulaC48H40N8O6
Molecular Weight824.90 g/mol
Exact Mass824.31
IUPAC Name2-N-(1,3-benzodioxol-5-yl)-5-methyl-4-N-(3-phenoxyphenyl)pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-5-methyl-2-N-(3-phenoxyphenyl)pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc3c(c2)OCO3)nc1Nc1cccc(Oc2ccccc2)c1.Cc1cnc(Nc2cccc(Oc3ccccc3)c2)nc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/2C24H20N4O3/c1-16-14-25-24(28-23(16)26-18-10-11-21-22(13-18)30-15-29-21)27-17-6-5-9-20(12-17)31-19-7-3-2-4-8-19;1-16-14-25-24(27-18-10-11-21-22(13-18)30-15-29-21)28-23(16)26-17-6-5-9-20(12-17)31-19-7-3-2-4-8-19/h2*2-14H,15H2,1H3,(H2,25,26,27,28)
InChIKeyGPVGMKTXKKHZNP-UHFFFAOYSA-N
XLogP11.59
TPSA155.06 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.90
LogP ≤ 511.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 2-N-(1,3-benzodioxol-5-yl)-5-methyl-4-N-(3-phenoxyphenyl)pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-5-methyl-2-N-(3-phenoxyphenyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

US10266549, Example 165b
CID 118906004
N-1,3-benzodioxol-5-yl-7-methyl-2-pyridin-2-ylimidazo[1,2-a]pyridin-3-amine
CID 12004827
N-(1,3-benzodioxol-5-yl)-5-[2-[3-(dimethylamino)phenoxy]-3-pyridinyl]-1H-1,2,4-triazol-3-amine
CID 44405720
1-(1,3-Benzodioxol-5-yl)-3-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
CID 44525945
1-(1,3-Benzodioxol-5-yl)-3-[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]urea
CID 44525963
1-[4-[[4-(1,3-Benzodioxol-5-ylamino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
CID 155514134
4-(2-(3,4-Dimethoxyphenylamino)pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine
CID 59548210
4-(2-(2,2-Difluorobenzo[d][1,3]dioxol-5-ylamino)pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine
CID 59548391
US10266549, Example 139*
CID 118905626
US10266549, Example 144*
CID 118905668
US10266549, Example 133
CID 118905859
US10266549, Example 124c
CID 118905862

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-5-methyl-4-N-(3-phenoxyphenyl)pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-5-methyl-2-N-(3-phenoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-5-methyl-4-N-(3-phenoxyphenyl)pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-5-methyl-2-N-(3-phenoxyphenyl)pyrimidine-2,4-diamine (CID 158329512) is 2-N-(1,3-benzodioxol-5-yl)-5-methyl-4-N-(3-phenoxyphenyl)pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-5-methyl-2-N-(3-phenoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-yl)-5-methyl-4-N-(3-phenoxyphenyl)pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-5-methyl-2-N-(3-phenoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-yl)-5-methyl-4-N-(3-phenoxyphenyl)pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-5-methyl-2-N-(3-phenoxyphenyl)pyrimidine-2,4-diamine is Cc1cnc(Nc2ccc3c(c2)OCO3)nc1Nc1cccc(Oc2ccccc2)c1.Cc1cnc(Nc2cccc(Oc3ccccc3)c2)nc1Nc1ccc2c(c1)OCO2.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-yl)-5-methyl-4-N-(3-phenoxyphenyl)pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-5-methyl-2-N-(3-phenoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is GPVGMKTXKKHZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H20N4O3/c1-16-14-25-24(28-23(16)26-18-10-11-21-22(13-18)30-15-29-21)27-17-6-5-9-20(12-17)31-19-7-3-2-4-8-19;1-16-14-25-24(27-18-10-11-21-22(13-18)30-15-29-21)28-23(16)26-17-6-5-9-20(12-17)31-19-7-3-2-4-8-19/h2*2-14H,15H2,1H3,(H2,25,26,27,28).
What are the key properties of 2-N-(1,3-benzodioxol-5-yl)-5-methyl-4-N-(3-phenoxyphenyl)pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-5-methyl-2-N-(3-phenoxyphenyl)pyrimidine-2,4-diamine?
2-N-(1,3-benzodioxol-5-yl)-5-methyl-4-N-(3-phenoxyphenyl)pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-5-methyl-2-N-(3-phenoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 824.90 g/mol, XLogP of 11.59, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzodioxol-5-yl)-5-methyl-4-N-(3-phenoxyphenyl)pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-5-methyl-2-N-(3-phenoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 158329512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).