5-bromo-4-N-(6-methoxy-3-pyridinyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

C19H20BrN5O4 — CID 118908086

IUPAC5-bromo-4-N-(6-methoxy-3-pyridinyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2Br)cn1
InChIInChI=1S/C19H20BrN5O4/c1-26-14-7-12(8-15(27-2)17(14)29-4)24-19-22-10-13(20)18(25-19)23-11-5-6-16(28-3)21-9-11/h5-10H,1-4H3,(H2,22,23,24,25)
InChIKeyHZCNHKMLYATHHZ-UHFFFAOYSA-N
MW462.30 g/mol
LogP4.16
Rot. Bonds8

About 5-bromo-4-N-(6-methoxy-3-pyridinyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

5-bromo-4-N-(6-methoxy-3-pyridinyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 118908086) has the molecular formula C19H20BrN5O4 and a molecular weight of 462.30 g/mol. Its IUPAC name is 5-bromo-4-N-(6-methoxy-3-pyridinyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(6-methoxy-3-pyridinyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
PubChem CID118908086
Molecular FormulaC19H20BrN5O4
Molecular Weight462.30 g/mol
Exact Mass461.07
IUPAC Name5-bromo-4-N-(6-methoxy-3-pyridinyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2Br)cn1
InChIInChI=1S/C19H20BrN5O4/c1-26-14-7-12(8-15(27-2)17(14)29-4)24-19-22-10-13(20)18(25-19)23-11-5-6-16(28-3)21-9-11/h5-10H,1-4H3,(H2,22,23,24,25)
InChIKeyHZCNHKMLYATHHZ-UHFFFAOYSA-N
XLogP4.16
TPSA99.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.30
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(6-methoxy-3-pyridinyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(6-methoxy-3-pyridinyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine (CID 118908086) is 5-bromo-4-N-(6-methoxy-3-pyridinyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(6-methoxy-3-pyridinyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(6-methoxy-3-pyridinyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine is COc1ccc(Nc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2Br)cn1.
What is the InChIKey of 5-bromo-4-N-(6-methoxy-3-pyridinyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is HZCNHKMLYATHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5O4/c1-26-14-7-12(8-15(27-2)17(14)29-4)24-19-22-10-13(20)18(25-19)23-11-5-6-16(28-3)21-9-11/h5-10H,1-4H3,(H2,22,23,24,25).
What are the key properties of 5-bromo-4-N-(6-methoxy-3-pyridinyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
5-bromo-4-N-(6-methoxy-3-pyridinyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 462.30 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(6-methoxy-3-pyridinyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118908086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).