5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine

C19H21BrN6O2 — CID 59757934

IUPAC5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(CNc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc(OC)c1
InChIInChI=1S/C19H21BrN6O2/c1-27-13-5-11(6-14(7-13)28-2)9-21-19-22-10-15(20)18(24-19)23-17-8-16(25-26-17)12-3-4-12/h5-8,10,12H,3-4,9H2,1-2H3,(H3,21,22,23,24,25,26)
InChIKeyDUQHNTWXYALJPZ-UHFFFAOYSA-N
MW445.32 g/mol
LogP4.21
Rot. Bonds8

About 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine

5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 59757934) has the molecular formula C19H21BrN6O2 and a molecular weight of 445.32 g/mol. Its IUPAC name is 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID59757934
Molecular FormulaC19H21BrN6O2
Molecular Weight445.32 g/mol
Exact Mass444.09
IUPAC Name5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(CNc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc(OC)c1
InChIInChI=1S/C19H21BrN6O2/c1-27-13-5-11(6-14(7-13)28-2)9-21-19-22-10-15(20)18(24-19)23-17-8-16(25-26-17)12-3-4-12/h5-8,10,12H,3-4,9H2,1-2H3,(H3,21,22,23,24,25,26)
InChIKeyDUQHNTWXYALJPZ-UHFFFAOYSA-N
XLogP4.21
TPSA96.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine (CID 59757934) is 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine is COc1cc(CNc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc(OC)c1.
What is the InChIKey of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is DUQHNTWXYALJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN6O2/c1-27-13-5-11(6-14(7-13)28-2)9-21-19-22-10-15(20)18(24-19)23-17-8-16(25-26-17)12-3-4-12/h5-8,10,12H,3-4,9H2,1-2H3,(H3,21,22,23,24,25,26).
What are the key properties of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 445.32 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 59757934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).