(3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-(oxan-4-ylmethyl)piperidine-3-carboxamide

C18H28N4O2 — CID 96558783

IUPAC(3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-(oxan-4-ylmethyl)piperidine-3-carboxamide
SMILESCc1cc(C)nc(N2CCC[C@H](C(=O)NCC3CCOCC3)C2)n1
InChIInChI=1S/C18H28N4O2/c1-13-10-14(2)21-18(20-13)22-7-3-4-16(12-22)17(23)19-11-15-5-8-24-9-6-15/h10,15-16H,3-9,11-12H2,1-2H3,(H,19,23)/t16-/m0/s1
InChIKeyDTDHHRYUARKSAA-INIZCTEOSA-N
MW332.45 g/mol
LogP1.85
Rot. Bonds4

About (3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-(oxan-4-ylmethyl)piperidine-3-carboxamide

(3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-(oxan-4-ylmethyl)piperidine-3-carboxamide (PubChem CID 96558783) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is (3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-(oxan-4-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-(oxan-4-ylmethyl)piperidine-3-carboxamide
PubChem CID96558783
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name(3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-(oxan-4-ylmethyl)piperidine-3-carboxamide
SMILESCc1cc(C)nc(N2CCC[C@H](C(=O)NCC3CCOCC3)C2)n1
InChIInChI=1S/C18H28N4O2/c1-13-10-14(2)21-18(20-13)22-7-3-4-16(12-22)17(23)19-11-15-5-8-24-9-6-15/h10,15-16H,3-9,11-12H2,1-2H3,(H,19,23)/t16-/m0/s1
InChIKeyDTDHHRYUARKSAA-INIZCTEOSA-N
XLogP1.85
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4,6-dimethylpyrimidin-2-yl)-N-(oxan-4-ylmethyl)piperidine-4-carboxamide
CID 71703610
(3R)-N-(oxan-4-ylmethyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 96557148
ethyl 2-[[1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carbonyl]amino]acetate
CID 6487050
(3R)-1-(4,6-dimethylpyrimidin-2-yl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 6557857
(3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 96558140
N-(oxan-4-ylmethyl)-1-pyrimidin-2-ylpyrrolidine-3-carboxamide
CID 110252079
(3R)-1-(4-methoxy-6-methylpyrimidin-2-yl)-N-(2-methylpropyl)piperidine-3-carboxamide
CID 7436064
(3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-[2-(furan-2-yl)ethyl]piperidine-3-carboxamide
CID 96557410
(3R)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide
CID 7353330
(3R)-1-(4,6-dimethylpyrimidin-2-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]piperidine-3-carboxamide
CID 96557748
(3R)-N-(4-acetamidophenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide
CID 7436254
1-(4,6-dimethylpyrimidin-2-yl)-N-(1,3,5-trimethylpyrazol-4-yl)piperidine-3-carboxamide
CID 71701314

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-(oxan-4-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-(oxan-4-ylmethyl)piperidine-3-carboxamide (CID 96558783) is (3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-(oxan-4-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-(oxan-4-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-(oxan-4-ylmethyl)piperidine-3-carboxamide is Cc1cc(C)nc(N2CCC[C@H](C(=O)NCC3CCOCC3)C2)n1.
What is the InChIKey of (3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-(oxan-4-ylmethyl)piperidine-3-carboxamide?
The InChIKey is DTDHHRYUARKSAA-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-13-10-14(2)21-18(20-13)22-7-3-4-16(12-22)17(23)19-11-15-5-8-24-9-6-15/h10,15-16H,3-9,11-12H2,1-2H3,(H,19,23)/t16-/m0/s1.
What are the key properties of (3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-(oxan-4-ylmethyl)piperidine-3-carboxamide?
(3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-(oxan-4-ylmethyl)piperidine-3-carboxamide has a molecular weight of 332.45 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-(oxan-4-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 96558783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).