3-[4-(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)piperazin-1-yl]butanoic acid

C17H26N4O3 — CID 138038181

IUPAC3-[4-(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)piperazin-1-yl]butanoic acid
SMILESCc1ncc(C(=O)N2CCN(C(C)CC(=O)O)CC2)c(C(C)C)n1
InChIInChI=1S/C17H26N4O3/c1-11(2)16-14(10-18-13(4)19-16)17(24)21-7-5-20(6-8-21)12(3)9-15(22)23/h10-12H,5-9H2,1-4H3,(H,22,23)
InChIKeyFHSXWTIAYOPCHY-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.53
Rot. Bonds5

About 3-[4-(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)piperazin-1-yl]butanoic acid

3-[4-(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)piperazin-1-yl]butanoic acid (PubChem CID 138038181) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-[4-(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[4-(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)piperazin-1-yl]butanoic acid
PubChem CID138038181
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name3-[4-(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)piperazin-1-yl]butanoic acid
SMILESCc1ncc(C(=O)N2CCN(C(C)CC(=O)O)CC2)c(C(C)C)n1
InChIInChI=1S/C17H26N4O3/c1-11(2)16-14(10-18-13(4)19-16)17(24)21-7-5-20(6-8-21)12(3)9-15(22)23/h10-12H,5-9H2,1-4H3,(H,22,23)
InChIKeyFHSXWTIAYOPCHY-UHFFFAOYSA-N
XLogP1.53
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Methyl-4-(propan-2-yl)pyrimidine-5-carboxylic acid
CID 14639230
2-(Dimethylamino)-4-(propan-2-yl)pyrimidine-5-carboxylic acid
CID 10727114
2-(Dimethylamino)-4-ethylpyrimidine-5-carboxylic acid
CID 44347284
N-[2-(4-methylpiperidin-1-yl)ethyl]-4-propan-2-ylpyrimidine-5-carboxamide
CID 53502292
N-[2-(3-methylpiperidin-1-yl)ethyl]-4-propan-2-ylpyrimidine-5-carboxamide
CID 53502557
N-(2-morpholin-4-ylethyl)-4-propan-2-ylpyrimidine-5-carboxamide
CID 53505726
4-ethyl-N-[2-(4-methylpiperidin-1-yl)ethyl]pyrimidine-5-carboxamide
CID 53506680
N-[2-(2-methylpiperidin-1-yl)ethyl]-4-propan-2-ylpyrimidine-5-carboxamide
CID 53506851
(3S*,4R*)-3-ethyl-4-methyl-1-{[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]carbonyl}piperidin-4-ol
CID 56749140
2-Isopropyl-4-methyl-5-{[3-(1-pyrrolidinyl)-1-piperidinyl]carbonyl}pyrimidine
CID 56914409
[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-ethyl-2-methylpyrimidin-5-yl)methanone
CID 72132735
[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-methyl-4-propan-2-ylpyrimidin-5-yl)methanone
CID 72134563

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)piperazin-1-yl]butanoic acid?
The IUPAC name of 3-[4-(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)piperazin-1-yl]butanoic acid (CID 138038181) is 3-[4-(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)piperazin-1-yl]butanoic acid.
What is the SMILES notation for 3-[4-(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)piperazin-1-yl]butanoic acid?
The canonical SMILES for 3-[4-(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)piperazin-1-yl]butanoic acid is Cc1ncc(C(=O)N2CCN(C(C)CC(=O)O)CC2)c(C(C)C)n1.
What is the InChIKey of 3-[4-(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)piperazin-1-yl]butanoic acid?
The InChIKey is FHSXWTIAYOPCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-11(2)16-14(10-18-13(4)19-16)17(24)21-7-5-20(6-8-21)12(3)9-15(22)23/h10-12H,5-9H2,1-4H3,(H,22,23).
What are the key properties of 3-[4-(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)piperazin-1-yl]butanoic acid?
3-[4-(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)piperazin-1-yl]butanoic acid has a molecular weight of 334.42 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)piperazin-1-yl]butanoic acid is sourced from PubChem (CID 138038181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).