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

C18H19BrN6O — CID 11560696

IUPAC5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(2-methoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1ccccc1CNc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C18H19BrN6O/c1-26-15-5-3-2-4-12(15)9-20-18-21-10-13(19)17(23-18)22-16-8-14(24-25-16)11-6-7-11/h2-5,8,10-11H,6-7,9H2,1H3,(H3,20,21,22,23,24,25)
InChIKeyOOBAQMLMJUYICG-UHFFFAOYSA-N
MW415.30 g/mol
LogP4.20
Rot. Bonds7

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

5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(2-methoxyphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 11560696) has the molecular formula C18H19BrN6O and a molecular weight of 415.30 g/mol. Its IUPAC name is 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(2-methoxyphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(2-methoxyphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID11560696
Molecular FormulaC18H19BrN6O
Molecular Weight415.30 g/mol
Exact Mass414.08
IUPAC Name5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(2-methoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1ccccc1CNc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C18H19BrN6O/c1-26-15-5-3-2-4-12(15)9-20-18-21-10-13(19)17(23-18)22-16-8-14(24-25-16)11-6-7-11/h2-5,8,10-11H,6-7,9H2,1H3,(H3,20,21,22,23,24,25)
InChIKeyOOBAQMLMJUYICG-UHFFFAOYSA-N
XLogP4.20
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-[(2-methoxyphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(2-methoxyphenyl)methyl]pyrimidine-2,4-diamine (CID 11560696) is 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(2-methoxyphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(2-methoxyphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(2-methoxyphenyl)methyl]pyrimidine-2,4-diamine is COc1ccccc1CNc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1.
What is the InChIKey of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(2-methoxyphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is OOBAQMLMJUYICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN6O/c1-26-15-5-3-2-4-12(15)9-20-18-21-10-13(19)17(23-18)22-16-8-14(24-25-16)11-6-7-11/h2-5,8,10-11H,6-7,9H2,1H3,(H3,20,21,22,23,24,25).
What are the key properties of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(2-methoxyphenyl)methyl]pyrimidine-2,4-diamine?
5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(2-methoxyphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 415.30 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(2-methoxyphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11560696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).