[(3S)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone

C21H26N4O3 — CID 95717857

IUPAC[(3S)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
SMILESCNc1ncc(C(=O)N2CCC[C@H](C(=O)c3cccc(OC(C)C)c3)C2)cn1
InChIInChI=1S/C21H26N4O3/c1-14(2)28-18-8-4-6-15(10-18)19(26)16-7-5-9-25(13-16)20(27)17-11-23-21(22-3)24-12-17/h4,6,8,10-12,14,16H,5,7,9,13H2,1-3H3,(H,22,23,24)/t16-/m0/s1
InChIKeyHKCZHHBOUSBHDD-INIZCTEOSA-N
MW382.46 g/mol
LogP3.04
Rot. Bonds6

About [(3S)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone

[(3S)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone (PubChem CID 95717857) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is [(3S)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[(3S)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
PubChem CID95717857
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name[(3S)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
SMILESCNc1ncc(C(=O)N2CCC[C@H](C(=O)c3cccc(OC(C)C)c3)C2)cn1
InChIInChI=1S/C21H26N4O3/c1-14(2)28-18-8-4-6-15(10-18)19(26)16-7-5-9-25(13-16)20(27)17-11-23-21(22-3)24-12-17/h4,6,8,10-12,14,16H,5,7,9,13H2,1-3H3,(H,22,23,24)/t16-/m0/s1
InChIKeyHKCZHHBOUSBHDD-INIZCTEOSA-N
XLogP3.04
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone with MolForge

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Related Compounds

[(3R)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 95717856
[(3S)-1-(3-ethynylbenzoyl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 26409527
(1-methylpiperidin-3-yl)-(3-propan-2-yloxyphenyl)methanone
CID 45245966
(3S)-N-ethyl-3-(3-propan-2-yloxybenzoyl)piperidine-1-carboxamide
CID 26406225
N-ethyl-3-(3-propan-2-yloxybenzoyl)piperidine-1-carboxamide
CID 45250289
(4-methoxy-3,5-dimethylphenyl)-[(3R)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]methanone
CID 95726966
[(3R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 51510402
[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 24791987
1,3-dimethyl-6-[(3R)-3-(3-propan-2-yloxybenzoyl)piperidine-1-carbonyl]pyrimidine-2,4-dione
CID 42115571
piperidin-1-yl-(3-propan-2-yloxyphenyl)methanone
CID 6458312
ethyl 2-[[(3R)-3-(3-propan-2-yloxybenzoyl)piperidine-1-carbonyl]amino]acetate
CID 25377875
[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 45198049

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone?
The IUPAC name of [(3S)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone (CID 95717857) is [(3S)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for [(3S)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone?
The canonical SMILES for [(3S)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone is CNc1ncc(C(=O)N2CCC[C@H](C(=O)c3cccc(OC(C)C)c3)C2)cn1.
What is the InChIKey of [(3S)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone?
The InChIKey is HKCZHHBOUSBHDD-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-14(2)28-18-8-4-6-15(10-18)19(26)16-7-5-9-25(13-16)20(27)17-11-23-21(22-3)24-12-17/h4,6,8,10-12,14,16H,5,7,9,13H2,1-3H3,(H,22,23,24)/t16-/m0/s1.
What are the key properties of [(3S)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone?
[(3S)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone has a molecular weight of 382.46 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 95717857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).