2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylic acid

C18H22N6O3 — CID 142606360

IUPAC2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylic acid
SMILESC[C@@H]1CN(c2ncc(C(=O)O)c(-c3cnn(C)c3)n2)CCN1C(=O)C1CC1
InChIInChI=1S/C18H22N6O3/c1-11-9-23(5-6-24(11)16(25)12-3-4-12)18-19-8-14(17(26)27)15(21-18)13-7-20-22(2)10-13/h7-8,10-12H,3-6,9H2,1-2H3,(H,26,27)/t11-/m1/s1
InChIKeyXOYGIBLHGKCFJW-LLVKDONJSA-N
MW370.41 g/mol
LogP1.02
Rot. Bonds4

About 2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylic acid

2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylic acid (PubChem CID 142606360) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylic acid
PubChem CID142606360
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Name2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylic acid
SMILESC[C@@H]1CN(c2ncc(C(=O)O)c(-c3cnn(C)c3)n2)CCN1C(=O)C1CC1
InChIInChI=1S/C18H22N6O3/c1-11-9-23(5-6-24(11)16(25)12-3-4-12)18-19-8-14(17(26)27)15(21-18)13-7-20-22(2)10-13/h7-8,10-12H,3-6,9H2,1-2H3,(H,26,27)/t11-/m1/s1
InChIKeyXOYGIBLHGKCFJW-LLVKDONJSA-N
XLogP1.02
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylic acid (CID 142606360) is 2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylic acid is C[C@@H]1CN(c2ncc(C(=O)O)c(-c3cnn(C)c3)n2)CCN1C(=O)C1CC1.
What is the InChIKey of 2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylic acid?
The InChIKey is XOYGIBLHGKCFJW-LLVKDONJSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-11-9-23(5-6-24(11)16(25)12-3-4-12)18-19-8-14(17(26)27)15(21-18)13-7-20-22(2)10-13/h7-8,10-12H,3-6,9H2,1-2H3,(H,26,27)/t11-/m1/s1.
What are the key properties of 2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylic acid?
2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylic acid has a molecular weight of 370.41 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 142606360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).