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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Related Compounds

5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 24948938
4-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 42602949
N-(4-methoxyphenyl)-4-[3-(pyridin-3-yl)-1H-pyrazol-4-yl]pyrimidin-2-amine
CID 137551961
6-(1H-pyrazol-4-yl)-N-(4-(trifluoromethoxy)phenyl)pyrimidin-4-amine
CID 49781215
2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)pyrimidin-4-amine
CID 53324544
8-(2,4-dimethylpyrimidin-5-yl)-N-[(2-fluoro-6-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine
CID 132256889
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-amine
CID 46998820
[5-(4-Methoxy-phenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-(2-pyridin-4-yl-ethyl)-amine
CID 649273
N-[2-(4-methoxyphenyl)ethyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 650985
N-[2-(4-methoxyphenyl)ethyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 3227271
N-[(2-methoxyphenyl)methyl]-6-pyridin-3-ylpyrimidin-4-amine
CID 3233839
N-cyclopentyl-3-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 4898073

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).