4-bromo-6-methoxy-1-N-[4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]benzene-1,3-diamine

C20H18BrN5O — CID 89396860

IUPAC4-bromo-6-methoxy-1-N-[4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]benzene-1,3-diamine
SMILESCOc1cc(Br)c(N)cc1Nc1nccc(-c2c(C)[nH]c3ccccc23)n1
InChIInChI=1S/C20H18BrN5O/c1-11-19(12-5-3-4-6-15(12)24-11)16-7-8-23-20(25-16)26-17-10-14(22)13(21)9-18(17)27-2/h3-10,24H,22H2,1-2H3,(H,23,25,26)
InChIKeyTYEZSMGKTZXARD-UHFFFAOYSA-N
MW424.30 g/mol
LogP5.03
Rot. Bonds4

About 4-bromo-6-methoxy-1-N-[4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]benzene-1,3-diamine

4-bromo-6-methoxy-1-N-[4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]benzene-1,3-diamine (PubChem CID 89396860) has the molecular formula C20H18BrN5O and a molecular weight of 424.30 g/mol. Its IUPAC name is 4-bromo-6-methoxy-1-N-[4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name4-bromo-6-methoxy-1-N-[4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]benzene-1,3-diamine
PubChem CID89396860
Molecular FormulaC20H18BrN5O
Molecular Weight424.30 g/mol
Exact Mass423.07
IUPAC Name4-bromo-6-methoxy-1-N-[4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]benzene-1,3-diamine
SMILESCOc1cc(Br)c(N)cc1Nc1nccc(-c2c(C)[nH]c3ccccc23)n1
InChIInChI=1S/C20H18BrN5O/c1-11-19(12-5-3-4-6-15(12)24-11)16-7-8-23-20(25-16)26-17-10-14(22)13(21)9-18(17)27-2/h3-10,24H,22H2,1-2H3,(H,23,25,26)
InChIKeyTYEZSMGKTZXARD-UHFFFAOYSA-N
XLogP5.03
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.30
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-methoxy-1-N-[4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]benzene-1,3-diamine?
The IUPAC name of 4-bromo-6-methoxy-1-N-[4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]benzene-1,3-diamine (CID 89396860) is 4-bromo-6-methoxy-1-N-[4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]benzene-1,3-diamine.
What is the SMILES notation for 4-bromo-6-methoxy-1-N-[4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]benzene-1,3-diamine?
The canonical SMILES for 4-bromo-6-methoxy-1-N-[4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]benzene-1,3-diamine is COc1cc(Br)c(N)cc1Nc1nccc(-c2c(C)[nH]c3ccccc23)n1.
What is the InChIKey of 4-bromo-6-methoxy-1-N-[4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]benzene-1,3-diamine?
The InChIKey is TYEZSMGKTZXARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O/c1-11-19(12-5-3-4-6-15(12)24-11)16-7-8-23-20(25-16)26-17-10-14(22)13(21)9-18(17)27-2/h3-10,24H,22H2,1-2H3,(H,23,25,26).
What are the key properties of 4-bromo-6-methoxy-1-N-[4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]benzene-1,3-diamine?
4-bromo-6-methoxy-1-N-[4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]benzene-1,3-diamine has a molecular weight of 424.30 g/mol, XLogP of 5.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-methoxy-1-N-[4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]benzene-1,3-diamine is sourced from PubChem (CID 89396860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).