2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-(1-methylpyrazol-4-yl)acetic acid

C12H15N5O4 — CID 115354803

IUPAC2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCOc1cc(OC)nc(NC(C(=O)O)c2cnn(C)c2)n1
InChIInChI=1S/C12H15N5O4/c1-17-6-7(5-13-17)10(11(18)19)16-12-14-8(20-2)4-9(15-12)21-3/h4-6,10H,1-3H3,(H,18,19)(H,14,15,16)
InChIKeySFWNKIGPRIYMHJ-UHFFFAOYSA-N
MW293.28 g/mol
LogP0.47
Rot. Bonds6

About 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-(1-methylpyrazol-4-yl)acetic acid

2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-(1-methylpyrazol-4-yl)acetic acid (PubChem CID 115354803) has the molecular formula C12H15N5O4 and a molecular weight of 293.28 g/mol. Its IUPAC name is 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-(1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
PubChem CID115354803
Molecular FormulaC12H15N5O4
Molecular Weight293.28 g/mol
Exact Mass293.11
IUPAC Name2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCOc1cc(OC)nc(NC(C(=O)O)c2cnn(C)c2)n1
InChIInChI=1S/C12H15N5O4/c1-17-6-7(5-13-17)10(11(18)19)16-12-14-8(20-2)4-9(15-12)21-3/h4-6,10H,1-3H3,(H,18,19)(H,14,15,16)
InChIKeySFWNKIGPRIYMHJ-UHFFFAOYSA-N
XLogP0.47
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-(1-methylpyrazol-4-yl)acetic acid (CID 115354803) is 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-(1-methylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-(1-methylpyrazol-4-yl)acetic acid is COc1cc(OC)nc(NC(C(=O)O)c2cnn(C)c2)n1.
What is the InChIKey of 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The InChIKey is SFWNKIGPRIYMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O4/c1-17-6-7(5-13-17)10(11(18)19)16-12-14-8(20-2)4-9(15-12)21-3/h4-6,10H,1-3H3,(H,18,19)(H,14,15,16).
What are the key properties of 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-(1-methylpyrazol-4-yl)acetic acid has a molecular weight of 293.28 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-(1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 115354803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).