6-chloro-2-N-(2,2-dimethylpropyl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

C19H27ClN4O3 — CID 20785919

IUPAC6-chloro-2-N-(2,2-dimethylpropyl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(CNc2cc(Cl)nc(NCC(C)(C)C)n2)cc(OC)c1OC
InChIInChI=1S/C19H27ClN4O3/c1-19(2,3)11-22-18-23-15(20)9-16(24-18)21-10-12-7-13(25-4)17(27-6)14(8-12)26-5/h7-9H,10-11H2,1-6H3,(H2,21,22,23,24)
InChIKeyJQGRPQKNHWBEEQ-UHFFFAOYSA-N
MW394.90 g/mol
LogP4.23
Rot. Bonds8

About 6-chloro-2-N-(2,2-dimethylpropyl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

6-chloro-2-N-(2,2-dimethylpropyl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 20785919) has the molecular formula C19H27ClN4O3 and a molecular weight of 394.90 g/mol. Its IUPAC name is 6-chloro-2-N-(2,2-dimethylpropyl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N-(2,2-dimethylpropyl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID20785919
Molecular FormulaC19H27ClN4O3
Molecular Weight394.90 g/mol
Exact Mass394.18
IUPAC Name6-chloro-2-N-(2,2-dimethylpropyl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(CNc2cc(Cl)nc(NCC(C)(C)C)n2)cc(OC)c1OC
InChIInChI=1S/C19H27ClN4O3/c1-19(2,3)11-22-18-23-15(20)9-16(24-18)21-10-12-7-13(25-4)17(27-6)14(8-12)26-5/h7-9H,10-11H2,1-6H3,(H2,21,22,23,24)
InChIKeyJQGRPQKNHWBEEQ-UHFFFAOYSA-N
XLogP4.23
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N-(2,2-dimethylpropyl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-2-N-(2,2-dimethylpropyl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine (CID 20785919) is 6-chloro-2-N-(2,2-dimethylpropyl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N-(2,2-dimethylpropyl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N-(2,2-dimethylpropyl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine is COc1cc(CNc2cc(Cl)nc(NCC(C)(C)C)n2)cc(OC)c1OC.
What is the InChIKey of 6-chloro-2-N-(2,2-dimethylpropyl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is JQGRPQKNHWBEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN4O3/c1-19(2,3)11-22-18-23-15(20)9-16(24-18)21-10-12-7-13(25-4)17(27-6)14(8-12)26-5/h7-9H,10-11H2,1-6H3,(H2,21,22,23,24).
What are the key properties of 6-chloro-2-N-(2,2-dimethylpropyl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
6-chloro-2-N-(2,2-dimethylpropyl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 394.90 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N-(2,2-dimethylpropyl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 20785919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).