6-N-(1,3-benzodioxol-5-yl)-4-N-(3,4-dimethoxyphenyl)-2-methylpyrimidine-4,6-diamine

C20H20N4O4 — CID 112878661

IUPAC6-N-(1,3-benzodioxol-5-yl)-4-N-(3,4-dimethoxyphenyl)-2-methylpyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2cc(Nc3ccc4c(c3)OCO4)nc(C)n2)cc1OC
InChIInChI=1S/C20H20N4O4/c1-12-21-19(23-13-4-6-15(25-2)17(8-13)26-3)10-20(22-12)24-14-5-7-16-18(9-14)28-11-27-16/h4-10H,11H2,1-3H3,(H2,21,22,23,24)
InChIKeyNCAZPOYQXVMEDG-UHFFFAOYSA-N
MW380.40 g/mol
LogP4.02
Rot. Bonds6

About 6-N-(1,3-benzodioxol-5-yl)-4-N-(3,4-dimethoxyphenyl)-2-methylpyrimidine-4,6-diamine

6-N-(1,3-benzodioxol-5-yl)-4-N-(3,4-dimethoxyphenyl)-2-methylpyrimidine-4,6-diamine (PubChem CID 112878661) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 6-N-(1,3-benzodioxol-5-yl)-4-N-(3,4-dimethoxyphenyl)-2-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(1,3-benzodioxol-5-yl)-4-N-(3,4-dimethoxyphenyl)-2-methylpyrimidine-4,6-diamine
PubChem CID112878661
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name6-N-(1,3-benzodioxol-5-yl)-4-N-(3,4-dimethoxyphenyl)-2-methylpyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2cc(Nc3ccc4c(c3)OCO4)nc(C)n2)cc1OC
InChIInChI=1S/C20H20N4O4/c1-12-21-19(23-13-4-6-15(25-2)17(8-13)26-3)10-20(22-12)24-14-5-7-16-18(9-14)28-11-27-16/h4-10H,11H2,1-3H3,(H2,21,22,23,24)
InChIKeyNCAZPOYQXVMEDG-UHFFFAOYSA-N
XLogP4.02
TPSA86.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112878306
6-N-(1,3-benzodioxol-5-yl)-4-N-(5-chloro-2-methoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112878235
4-N-(1,3-benzodioxol-5-yl)-6-N,2-dimethylpyrimidine-4,6-diamine
CID 80759901
4-N-(1,3-benzodioxol-5-yl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine
CID 112869604
6-N-(1,3-benzodioxol-5-yl)-4-N-tert-butyl-2-methylpyrimidine-4,6-diamine
CID 112875985
4-N-(3,4-dimethoxyphenyl)-6-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 80748315
4-N-butan-2-yl-6-N-(3,4-dimethoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112868353
4-N-(1,3-benzodioxol-5-yl)-6-N-(furan-2-ylmethyl)-2-methylpyrimidine-4,6-diamine
CID 112871457
6-N-(3,4-dimethoxyphenyl)-4-N,2-dimethyl-4-N-phenylpyrimidine-4,6-diamine
CID 112877180
6-(1,3-benzodioxol-5-ylamino)-N-tert-butyl-3-methoxypyridine-2-carboxamide
CID 155350485
4-N-(1,3-benzodioxol-5-yl)-2-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904323
4-N-(1,3-benzodioxol-5-yl)-6-chloro-2-N-(3-chloro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 3713136

Frequently Asked Questions

What is the IUPAC name of 6-N-(1,3-benzodioxol-5-yl)-4-N-(3,4-dimethoxyphenyl)-2-methylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(1,3-benzodioxol-5-yl)-4-N-(3,4-dimethoxyphenyl)-2-methylpyrimidine-4,6-diamine (CID 112878661) is 6-N-(1,3-benzodioxol-5-yl)-4-N-(3,4-dimethoxyphenyl)-2-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(1,3-benzodioxol-5-yl)-4-N-(3,4-dimethoxyphenyl)-2-methylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(1,3-benzodioxol-5-yl)-4-N-(3,4-dimethoxyphenyl)-2-methylpyrimidine-4,6-diamine is COc1ccc(Nc2cc(Nc3ccc4c(c3)OCO4)nc(C)n2)cc1OC.
What is the InChIKey of 6-N-(1,3-benzodioxol-5-yl)-4-N-(3,4-dimethoxyphenyl)-2-methylpyrimidine-4,6-diamine?
The InChIKey is NCAZPOYQXVMEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-12-21-19(23-13-4-6-15(25-2)17(8-13)26-3)10-20(22-12)24-14-5-7-16-18(9-14)28-11-27-16/h4-10H,11H2,1-3H3,(H2,21,22,23,24).
What are the key properties of 6-N-(1,3-benzodioxol-5-yl)-4-N-(3,4-dimethoxyphenyl)-2-methylpyrimidine-4,6-diamine?
6-N-(1,3-benzodioxol-5-yl)-4-N-(3,4-dimethoxyphenyl)-2-methylpyrimidine-4,6-diamine has a molecular weight of 380.40 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1,3-benzodioxol-5-yl)-4-N-(3,4-dimethoxyphenyl)-2-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 112878661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).