1-[4-amino-5-bromo-6-(cyclopropylmethylamino)pyrimidin-2-yl]pyrazole-4-carboxylic acid

C12H13BrN6O2 — CID 77107896

IUPAC1-[4-amino-5-bromo-6-(cyclopropylmethylamino)pyrimidin-2-yl]pyrazole-4-carboxylic acid
SMILESNc1nc(-n2cc(C(=O)O)cn2)nc(NCC2CC2)c1Br
InChIInChI=1S/C12H13BrN6O2/c13-8-9(14)17-12(18-10(8)15-3-6-1-2-6)19-5-7(4-16-19)11(20)21/h4-6H,1-3H2,(H,20,21)(H3,14,15,17,18)
InChIKeySBKZEROFGFUCDC-UHFFFAOYSA-N
MW353.18 g/mol
LogP1.53
Rot. Bonds5

About 1-[4-amino-5-bromo-6-(cyclopropylmethylamino)pyrimidin-2-yl]pyrazole-4-carboxylic acid

1-[4-amino-5-bromo-6-(cyclopropylmethylamino)pyrimidin-2-yl]pyrazole-4-carboxylic acid (PubChem CID 77107896) has the molecular formula C12H13BrN6O2 and a molecular weight of 353.18 g/mol. Its IUPAC name is 1-[4-amino-5-bromo-6-(cyclopropylmethylamino)pyrimidin-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-amino-5-bromo-6-(cyclopropylmethylamino)pyrimidin-2-yl]pyrazole-4-carboxylic acid
PubChem CID77107896
Molecular FormulaC12H13BrN6O2
Molecular Weight353.18 g/mol
Exact Mass352.03
IUPAC Name1-[4-amino-5-bromo-6-(cyclopropylmethylamino)pyrimidin-2-yl]pyrazole-4-carboxylic acid
SMILESNc1nc(-n2cc(C(=O)O)cn2)nc(NCC2CC2)c1Br
InChIInChI=1S/C12H13BrN6O2/c13-8-9(14)17-12(18-10(8)15-3-6-1-2-6)19-5-7(4-16-19)11(20)21/h4-6H,1-3H2,(H,20,21)(H3,14,15,17,18)
InChIKeySBKZEROFGFUCDC-UHFFFAOYSA-N
XLogP1.53
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-5-bromo-6-(cyclopropylmethylamino)pyrimidin-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-amino-5-bromo-6-(cyclopropylmethylamino)pyrimidin-2-yl]pyrazole-4-carboxylic acid (CID 77107896) is 1-[4-amino-5-bromo-6-(cyclopropylmethylamino)pyrimidin-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-amino-5-bromo-6-(cyclopropylmethylamino)pyrimidin-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-amino-5-bromo-6-(cyclopropylmethylamino)pyrimidin-2-yl]pyrazole-4-carboxylic acid is Nc1nc(-n2cc(C(=O)O)cn2)nc(NCC2CC2)c1Br.
What is the InChIKey of 1-[4-amino-5-bromo-6-(cyclopropylmethylamino)pyrimidin-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is SBKZEROFGFUCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN6O2/c13-8-9(14)17-12(18-10(8)15-3-6-1-2-6)19-5-7(4-16-19)11(20)21/h4-6H,1-3H2,(H,20,21)(H3,14,15,17,18).
What are the key properties of 1-[4-amino-5-bromo-6-(cyclopropylmethylamino)pyrimidin-2-yl]pyrazole-4-carboxylic acid?
1-[4-amino-5-bromo-6-(cyclopropylmethylamino)pyrimidin-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 353.18 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-5-bromo-6-(cyclopropylmethylamino)pyrimidin-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 77107896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).