(3S)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-3-ethylpiperidine-3-carboxylic acid

C16H24N4O3 — CID 97126317

IUPAC(3S)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-3-ethylpiperidine-3-carboxylic acid
SMILESCC[C@]1(C(=O)O)CCCN(C(=O)c2cnc(N(C)C)nc2C)C1
InChIInChI=1S/C16H24N4O3/c1-5-16(14(22)23)7-6-8-20(10-16)13(21)12-9-17-15(19(3)4)18-11(12)2/h9H,5-8,10H2,1-4H3,(H,22,23)/t16-/m0/s1
InChIKeyBDWMVKXMNYTZSY-INIZCTEOSA-N
MW320.39 g/mol
LogP1.57
Rot. Bonds4

About (3S)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-3-ethylpiperidine-3-carboxylic acid

(3S)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-3-ethylpiperidine-3-carboxylic acid (PubChem CID 97126317) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is (3S)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-3-ethylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-3-ethylpiperidine-3-carboxylic acid
PubChem CID97126317
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name(3S)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-3-ethylpiperidine-3-carboxylic acid
SMILESCC[C@]1(C(=O)O)CCCN(C(=O)c2cnc(N(C)C)nc2C)C1
InChIInChI=1S/C16H24N4O3/c1-5-16(14(22)23)7-6-8-20(10-16)13(21)12-9-17-15(19(3)4)18-11(12)2/h9H,5-8,10H2,1-4H3,(H,22,23)/t16-/m0/s1
InChIKeyBDWMVKXMNYTZSY-INIZCTEOSA-N
XLogP1.57
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

azepan-1-yl-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone
CID 20959486
ethyl 4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperazine-1-carboxylate
CID 72879162
(3S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97117341
[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone
CID 97285128
3-ethyl-1-(5-hydroxypyridine-3-carbonyl)piperidine-3-carboxylic acid
CID 63850482
3-ethyl-1-(4-hydroxy-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 107670785
1-(3,5-dimethylbenzoyl)-3-ethylpiperidine-3-carboxylic acid
CID 63134169
(3S,4S)-4-cyclopropyl-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidine-3-carboxylic acid
CID 74238233
(3aS,7aR)-2-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 72907773
3-ethyl-1-(3-hydroxypyridine-2-carbonyl)piperidine-3-carboxylic acid
CID 63134123
3-ethyl-1-(1H-pyrazole-5-carbonyl)piperidine-3-carboxylic acid
CID 55165492
1-[1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl]-2-phenylethanone
CID 70720193

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-3-ethylpiperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-3-ethylpiperidine-3-carboxylic acid (CID 97126317) is (3S)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-3-ethylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-3-ethylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-3-ethylpiperidine-3-carboxylic acid is CC[C@]1(C(=O)O)CCCN(C(=O)c2cnc(N(C)C)nc2C)C1.
What is the InChIKey of (3S)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-3-ethylpiperidine-3-carboxylic acid?
The InChIKey is BDWMVKXMNYTZSY-INIZCTEOSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-5-16(14(22)23)7-6-8-20(10-16)13(21)12-9-17-15(19(3)4)18-11(12)2/h9H,5-8,10H2,1-4H3,(H,22,23)/t16-/m0/s1.
What are the key properties of (3S)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-3-ethylpiperidine-3-carboxylic acid?
(3S)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-3-ethylpiperidine-3-carboxylic acid has a molecular weight of 320.39 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-3-ethylpiperidine-3-carboxylic acid is sourced from PubChem (CID 97126317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).