5-bromo-4-N-[5-(cyclopropen-1-yl)-1H-pyrazol-3-yl]-2-N-(4-phenylmethoxyphenyl)pyrimidine-2,4-diamine

C23H19BrN6O — CID 143605460

IUPAC5-bromo-4-N-[5-(cyclopropen-1-yl)-1H-pyrazol-3-yl]-2-N-(4-phenylmethoxyphenyl)pyrimidine-2,4-diamine
SMILESBrc1cnc(Nc2ccc(OCc3ccccc3)cc2)nc1Nc1cc(C2=CC2)[nH]n1
InChIInChI=1S/C23H19BrN6O/c24-19-13-25-23(28-22(19)27-21-12-20(29-30-21)16-6-7-16)26-17-8-10-18(11-9-17)31-14-15-4-2-1-3-5-15/h1-6,8-13H,7,14H2,(H3,25,26,27,28,29,30)
InChIKeyYOJNGPDYYLHHPJ-UHFFFAOYSA-N
MW475.35 g/mol
LogP5.82
Rot. Bonds8

About 5-bromo-4-N-[5-(cyclopropen-1-yl)-1H-pyrazol-3-yl]-2-N-(4-phenylmethoxyphenyl)pyrimidine-2,4-diamine

5-bromo-4-N-[5-(cyclopropen-1-yl)-1H-pyrazol-3-yl]-2-N-(4-phenylmethoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 143605460) has the molecular formula C23H19BrN6O and a molecular weight of 475.35 g/mol. Its IUPAC name is 5-bromo-4-N-[5-(cyclopropen-1-yl)-1H-pyrazol-3-yl]-2-N-(4-phenylmethoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-[5-(cyclopropen-1-yl)-1H-pyrazol-3-yl]-2-N-(4-phenylmethoxyphenyl)pyrimidine-2,4-diamine
PubChem CID143605460
Molecular FormulaC23H19BrN6O
Molecular Weight475.35 g/mol
Exact Mass474.08
IUPAC Name5-bromo-4-N-[5-(cyclopropen-1-yl)-1H-pyrazol-3-yl]-2-N-(4-phenylmethoxyphenyl)pyrimidine-2,4-diamine
SMILESBrc1cnc(Nc2ccc(OCc3ccccc3)cc2)nc1Nc1cc(C2=CC2)[nH]n1
InChIInChI=1S/C23H19BrN6O/c24-19-13-25-23(28-22(19)27-21-12-20(29-30-21)16-6-7-16)26-17-8-10-18(11-9-17)31-14-15-4-2-1-3-5-15/h1-6,8-13H,7,14H2,(H3,25,26,27,28,29,30)
InChIKeyYOJNGPDYYLHHPJ-UHFFFAOYSA-N
XLogP5.82
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.35
LogP ≤ 55.82
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-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 59758147
5-bromo-4-N-[5-(2,3-dihydrofuran-5-yl)-1H-pyrazol-3-yl]-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 71058230
5-bromo-2-N-[4-(oxiran-2-ylmethoxy)phenyl]-4-N-phenylpyrimidine-2,4-diamine
CID 18186486
5-bromo-4-N-phenyl-2-N-[4-[3-(propan-2-ylamino)propoxy]phenyl]pyrimidine-2,4-diamine
CID 18186497
6-chloro-N-(4-phenylmethoxyphenyl)pyrimidin-4-amine
CID 130156888
4-chloro-N-(4-phenylmethoxyphenyl)-1,3,5-triazin-2-amine
CID 22496155
4-N-(3-methylphenyl)-2-N-(4-phenylmethoxyphenyl)pyrimidine-2,4-diamine
CID 112901890
6-chloro-N-(4-phenylmethoxyphenyl)pyrazin-2-amine
CID 130156889
tert-butyl N-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]methyl]carbamate
CID 11569591
4-N-benzyl-5-bromo-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]pyrimidine-2,4-diamine
CID 10322701
N-(4-methylphenyl)-4-(4-phenylmethoxyphenyl)pyrimidin-2-amine
CID 66493776
2-N-(3-aminophenyl)-5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 11501911

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-[5-(cyclopropen-1-yl)-1H-pyrazol-3-yl]-2-N-(4-phenylmethoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-[5-(cyclopropen-1-yl)-1H-pyrazol-3-yl]-2-N-(4-phenylmethoxyphenyl)pyrimidine-2,4-diamine (CID 143605460) is 5-bromo-4-N-[5-(cyclopropen-1-yl)-1H-pyrazol-3-yl]-2-N-(4-phenylmethoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-[5-(cyclopropen-1-yl)-1H-pyrazol-3-yl]-2-N-(4-phenylmethoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-[5-(cyclopropen-1-yl)-1H-pyrazol-3-yl]-2-N-(4-phenylmethoxyphenyl)pyrimidine-2,4-diamine is Brc1cnc(Nc2ccc(OCc3ccccc3)cc2)nc1Nc1cc(C2=CC2)[nH]n1.
What is the InChIKey of 5-bromo-4-N-[5-(cyclopropen-1-yl)-1H-pyrazol-3-yl]-2-N-(4-phenylmethoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is YOJNGPDYYLHHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN6O/c24-19-13-25-23(28-22(19)27-21-12-20(29-30-21)16-6-7-16)26-17-8-10-18(11-9-17)31-14-15-4-2-1-3-5-15/h1-6,8-13H,7,14H2,(H3,25,26,27,28,29,30).
What are the key properties of 5-bromo-4-N-[5-(cyclopropen-1-yl)-1H-pyrazol-3-yl]-2-N-(4-phenylmethoxyphenyl)pyrimidine-2,4-diamine?
5-bromo-4-N-[5-(cyclopropen-1-yl)-1H-pyrazol-3-yl]-2-N-(4-phenylmethoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 475.35 g/mol, XLogP of 5.82, 8 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-(cyclopropen-1-yl)-1H-pyrazol-3-yl]-2-N-(4-phenylmethoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 143605460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).