4-N-(5-chloro-2-methylphenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrimidine-4,6-diamine

C20H19ClN4O2 — CID 112878098

IUPAC4-N-(5-chloro-2-methylphenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrimidine-4,6-diamine
SMILESCc1nc(Nc2ccc3c(c2)OCCO3)cc(Nc2cc(Cl)ccc2C)n1
InChIInChI=1S/C20H19ClN4O2/c1-12-3-4-14(21)9-16(12)25-20-11-19(22-13(2)23-20)24-15-5-6-17-18(10-15)27-8-7-26-17/h3-6,9-11H,7-8H2,1-2H3,(H2,22,23,24,25)
InChIKeyQPMYUBRPNCIRBD-UHFFFAOYSA-N
MW382.85 g/mol
LogP5.01
Rot. Bonds4

About 4-N-(5-chloro-2-methylphenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrimidine-4,6-diamine

4-N-(5-chloro-2-methylphenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrimidine-4,6-diamine (PubChem CID 112878098) has the molecular formula C20H19ClN4O2 and a molecular weight of 382.85 g/mol. Its IUPAC name is 4-N-(5-chloro-2-methylphenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(5-chloro-2-methylphenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrimidine-4,6-diamine
PubChem CID112878098
Molecular FormulaC20H19ClN4O2
Molecular Weight382.85 g/mol
Exact Mass382.12
IUPAC Name4-N-(5-chloro-2-methylphenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrimidine-4,6-diamine
SMILESCc1nc(Nc2ccc3c(c2)OCCO3)cc(Nc2cc(Cl)ccc2C)n1
InChIInChI=1S/C20H19ClN4O2/c1-12-3-4-14(21)9-16(12)25-20-11-19(22-13(2)23-20)24-15-5-6-17-18(10-15)27-8-7-26-17/h3-6,9-11H,7-8H2,1-2H3,(H2,22,23,24,25)
InChIKeyQPMYUBRPNCIRBD-UHFFFAOYSA-N
XLogP5.01
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.85
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(5-chloro-2-methylphenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,6-diamine
CID 112865911
5-N-(5-chloro-2-methylphenyl)-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
CID 112966298
4-N-(3-chloro-2-methylphenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrimidine-4,6-diamine
CID 112878074
6-N-(1,3-benzodioxol-5-yl)-4-N-(5-chloro-2-methoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112878235
2-N-(1,3-benzodioxol-5-yl)-4-N-(5-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 112903943
6-(5-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazine-3-carboxamide
CID 109128870
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methyl-N-(2-methylphenyl)pyrimidine-4-carboxamide
CID 112848176
6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112878464
4-N-(1,3-benzodioxol-5-yl)-6-N,2-dimethylpyrimidine-4,6-diamine
CID 80759901
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-methylpyrimidine-2,4,6-triamine
CID 80762848
5-N-(2,5-dichlorophenyl)-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
CID 112969315
6-N-(1,3-benzodioxol-5-yl)-4-N-tert-butyl-2-methylpyrimidine-4,6-diamine
CID 112875985

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-chloro-2-methylphenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(5-chloro-2-methylphenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrimidine-4,6-diamine (CID 112878098) is 4-N-(5-chloro-2-methylphenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(5-chloro-2-methylphenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(5-chloro-2-methylphenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrimidine-4,6-diamine is Cc1nc(Nc2ccc3c(c2)OCCO3)cc(Nc2cc(Cl)ccc2C)n1.
What is the InChIKey of 4-N-(5-chloro-2-methylphenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrimidine-4,6-diamine?
The InChIKey is QPMYUBRPNCIRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2/c1-12-3-4-14(21)9-16(12)25-20-11-19(22-13(2)23-20)24-15-5-6-17-18(10-15)27-8-7-26-17/h3-6,9-11H,7-8H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 4-N-(5-chloro-2-methylphenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrimidine-4,6-diamine?
4-N-(5-chloro-2-methylphenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrimidine-4,6-diamine has a molecular weight of 382.85 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-chloro-2-methylphenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 112878098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).