2-methyl-5-[4-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl]-1H-pyrimidin-6-one

C21H31N5O3 — CID 96572681

IUPAC2-methyl-5-[4-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl]-1H-pyrimidin-6-one
SMILESCc1ncc(C(=O)N2CCC(N3CCC[C@H](C(=O)N4CCCC4)C3)CC2)c(=O)[nH]1
InChIInChI=1S/C21H31N5O3/c1-15-22-13-18(19(27)23-15)21(29)25-11-6-17(7-12-25)26-10-4-5-16(14-26)20(28)24-8-2-3-9-24/h13,16-17H,2-12,14H2,1H3,(H,22,23,27)/t16-/m0/s1
InChIKeyGUGSNOZMZYUSPB-INIZCTEOSA-N
MW401.51 g/mol
LogP1.02
Rot. Bonds3

About 2-methyl-5-[4-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl]-1H-pyrimidin-6-one

2-methyl-5-[4-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl]-1H-pyrimidin-6-one (PubChem CID 96572681) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-methyl-5-[4-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-5-[4-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl]-1H-pyrimidin-6-one
PubChem CID96572681
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Name2-methyl-5-[4-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl]-1H-pyrimidin-6-one
SMILESCc1ncc(C(=O)N2CCC(N3CCC[C@H](C(=O)N4CCCC4)C3)CC2)c(=O)[nH]1
InChIInChI=1S/C21H31N5O3/c1-15-22-13-18(19(27)23-15)21(29)25-11-6-17(7-12-25)26-10-4-5-16(14-26)20(28)24-8-2-3-9-24/h13,16-17H,2-12,14H2,1H3,(H,22,23,27)/t16-/m0/s1
InChIKeyGUGSNOZMZYUSPB-INIZCTEOSA-N
XLogP1.02
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-5-[4-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl]-1H-pyrimidin-6-one with MolForge

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Related Compounds

(6S)-2-cyclopentyl-8-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96375489
5-[(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)carbonyl]-2-isopropylpyrimidin-4(3H)-one
CID 56742402
2-[(2-Isopropyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 56751707
N-cyclopropyl-1'-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-1,4'-bipiperidine-3-carboxamide
CID 56869953
2-isopropyl-5-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]carbonyl}pyrimidin-4(3H)-one
CID 56872069
2-[(4-Hydroxy-2-methylpyrimidin-5-yl)carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 72874914
5-{[4-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]carbonyl}pyrimidin-4(3H)-one
CID 56751503
N-cyclopropyl-1'-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]-1,4'-bipiperidine-3-carboxamide
CID 56760168
(4aS*,8aR*)-1-butyl-6-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56897289
(4aS*,8aR*)-1-isobutyl-6-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56903942
5-{[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]carbonyl}pyrimidin-4(3H)-one
CID 56918421
2-methyl-5-{[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]carbonyl}pyrimidin-4(3H)-one
CID 70716004

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-5-[4-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl]-1H-pyrimidin-6-one (CID 96572681) is 2-methyl-5-[4-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-5-[4-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-5-[4-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl]-1H-pyrimidin-6-one is Cc1ncc(C(=O)N2CCC(N3CCC[C@H](C(=O)N4CCCC4)C3)CC2)c(=O)[nH]1.
What is the InChIKey of 2-methyl-5-[4-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl]-1H-pyrimidin-6-one?
The InChIKey is GUGSNOZMZYUSPB-INIZCTEOSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-15-22-13-18(19(27)23-15)21(29)25-11-6-17(7-12-25)26-10-4-5-16(14-26)20(28)24-8-2-3-9-24/h13,16-17H,2-12,14H2,1H3,(H,22,23,27)/t16-/m0/s1.
What are the key properties of 2-methyl-5-[4-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl]-1H-pyrimidin-6-one?
2-methyl-5-[4-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl]-1H-pyrimidin-6-one has a molecular weight of 401.51 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 96572681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).