5-bromo-4-N-phenyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

C19H19BrN4O3 — CID 72547565

IUPAC5-bromo-4-N-phenyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc(OC)c1OC
InChIInChI=1S/C19H19BrN4O3/c1-25-15-9-13(10-16(26-2)17(15)27-3)23-19-21-11-14(20)18(24-19)22-12-7-5-4-6-8-12/h4-11H,1-3H3,(H2,21,22,23,24)
InChIKeyZJWLCIGMFKRVPO-UHFFFAOYSA-N
MW431.29 g/mol
LogP4.75
Rot. Bonds7

About 5-bromo-4-N-phenyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

5-bromo-4-N-phenyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 72547565) has the molecular formula C19H19BrN4O3 and a molecular weight of 431.29 g/mol. Its IUPAC name is 5-bromo-4-N-phenyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-phenyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
PubChem CID72547565
Molecular FormulaC19H19BrN4O3
Molecular Weight431.29 g/mol
Exact Mass430.06
IUPAC Name5-bromo-4-N-phenyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc(OC)c1OC
InChIInChI=1S/C19H19BrN4O3/c1-25-15-9-13(10-16(26-2)17(15)27-3)23-19-21-11-14(20)18(24-19)22-12-7-5-4-6-8-12/h4-11H,1-3H3,(H2,21,22,23,24)
InChIKeyZJWLCIGMFKRVPO-UHFFFAOYSA-N
XLogP4.75
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-phenyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-phenyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine (CID 72547565) is 5-bromo-4-N-phenyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-phenyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-phenyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine is COc1cc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc(OC)c1OC.
What is the InChIKey of 5-bromo-4-N-phenyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is ZJWLCIGMFKRVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O3/c1-25-15-9-13(10-16(26-2)17(15)27-3)23-19-21-11-14(20)18(24-19)22-12-7-5-4-6-8-12/h4-11H,1-3H3,(H2,21,22,23,24).
What are the key properties of 5-bromo-4-N-phenyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
5-bromo-4-N-phenyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 431.29 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-phenyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 72547565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).