6-[[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine

C61H54N14O10 — CID 160708060

About 6-[[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine

6-[[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine (PubChem CID 160708060) has the molecular formula C61H54N14O10 and a molecular weight of 1143.19 g/mol. Its IUPAC name is 6-[[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 6-[[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine
• PubChem CID: 160708060
• Molecular Formula: C61H54N14O10
• Molecular Weight: 1143.19 g/mol
• Exact Mass: 1142.41
• IUPAC Name: 6-[[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine
• SMILES: Cc1cnc(Nc2ccc3c(c2)CCC(=O)N3)nc1Nc1ccc2c(c1)OCO2.Cc1cnc(Nc2ccc3c(c2)OCO3)nc1Nc1ccc2c(c1)CCC(=O)N2.Cc1cnc(Nc2ccc3c(c2)OCO3)nc1Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/2C21H19N5O3.C19H16N4O4/c1-12-10-22-21(24-14-3-5-16-13(8-14)2-7-19(27)25-16)26-20(12)23-15-4-6-17-18(9-15)29-11-28-17;1-12-10-22-21(24-15-4-6-17-18(9-15)29-11-28-17)26-20(12)23-14-3-5-16-13(8-14)2-7-19(27)25-16;1-11-8-20-19(22-13-3-5-15-17(7-13)27-10-25-15)23-18(11)21-12-2-4-14-16(6-12)26-9-24-14/h2*3-6,8-10H,2,7,11H2,1H3,(H,25,27)(H2,22,23,24,26);2-8H,9-10H2,1H3,(H2,20,21,22,23)
• InChIKey: RRMJPVKYBDBCLN-UHFFFAOYSA-N
• XLogP: 11.50
• TPSA: 281.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1143.19
LogP ≤ 5	11.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine?

The IUPAC name of 6-[[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine (CID 160708060) is 6-[[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine.

What is the SMILES notation for 6-[[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine?

The canonical SMILES for 6-[[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine is Cc1cnc(Nc2ccc3c(c2)CCC(=O)N3)nc1Nc1ccc2c(c1)OCO2.Cc1cnc(Nc2ccc3c(c2)OCO3)nc1Nc1ccc2c(c1)CCC(=O)N2.Cc1cnc(Nc2ccc3c(c2)OCO3)nc1Nc1ccc2c(c1)OCO2.

What is the InChIKey of 6-[[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine?

The InChIKey is RRMJPVKYBDBCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H19N5O3.C19H16N4O4/c1-12-10-22-21(24-14-3-5-16-13(8-14)2-7-19(27)25-16)26-20(12)23-15-4-6-17-18(9-15)29-11-28-17;1-12-10-22-21(24-15-4-6-17-18(9-15)29-11-28-17)26-20(12)23-14-3-5-16-13(8-14)2-7-19(27)25-16;1-11-8-20-19(22-13-3-5-15-17(7-13)27-10-25-15)23-18(11)21-12-2-4-14-16(6-12)26-9-24-14/h2*3-6,8-10H,2,7,11H2,1H3,(H,25,27)(H2,22,23,24,26);2-8H,9-10H2,1H3,(H2,20,21,22,23).

What are the key properties of 6-[[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine?

6-[[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine has a molecular weight of 1143.19 g/mol, XLogP of 11.50, 12 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 160708060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).