(6S)-2-ethyl-8-(2-pyridin-4-ylpyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

C21H25N5O2 — CID 95895738

IUPAC(6S)-2-ethyl-8-(2-pyridin-4-ylpyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCN1C[C@]2(CCCN(C(=O)c3cnc(-c4ccncc4)nc3)C2)CCC1=O
InChIInChI=1S/C21H25N5O2/c1-2-25-14-21(8-4-18(25)27)7-3-11-26(15-21)20(28)17-12-23-19(24-13-17)16-5-9-22-10-6-16/h5-6,9-10,12-13H,2-4,7-8,11,14-15H2,1H3/t21-/m0/s1
InChIKeyCKNNWSAPXBKZNM-NRFANRHFSA-N
MW379.46 g/mol
LogP2.40
Rot. Bonds3

About (6S)-2-ethyl-8-(2-pyridin-4-ylpyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

(6S)-2-ethyl-8-(2-pyridin-4-ylpyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 95895738) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is (6S)-2-ethyl-8-(2-pyridin-4-ylpyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(6S)-2-ethyl-8-(2-pyridin-4-ylpyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID95895738
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name(6S)-2-ethyl-8-(2-pyridin-4-ylpyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCN1C[C@]2(CCCN(C(=O)c3cnc(-c4ccncc4)nc3)C2)CCC1=O
InChIInChI=1S/C21H25N5O2/c1-2-25-14-21(8-4-18(25)27)7-3-11-26(15-21)20(28)17-12-23-19(24-13-17)16-5-9-22-10-6-16/h5-6,9-10,12-13H,2-4,7-8,11,14-15H2,1H3/t21-/m0/s1
InChIKeyCKNNWSAPXBKZNM-NRFANRHFSA-N
XLogP2.40
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-8-(3-phenylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 118792475
(6R)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(pyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96581260
8-(2-methylpyrimidine-5-carbonyl)-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72860660
(6S)-8-(furan-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97121102
2-ethyl-8-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70740637
2-[(5-methylpyrazin-2-yl)methyl]-8-(4-methylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72840383
8-[2-(ethylamino)pyrimidine-5-carbonyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72935931
2-ethyl-9-(4-methylpyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 98897107
(6R)-2-ethyl-8-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96575497
8-(6-methylpyridine-3-carbonyl)-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72845699
8-(4-fluorobenzoyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 72847294
(6S)-8-[2-[2-(dimethylamino)ethyl]-5-methylpyrazole-3-carbonyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
CID 95873836

Frequently Asked Questions

What is the IUPAC name of (6S)-2-ethyl-8-(2-pyridin-4-ylpyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (6S)-2-ethyl-8-(2-pyridin-4-ylpyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 95895738) is (6S)-2-ethyl-8-(2-pyridin-4-ylpyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for (6S)-2-ethyl-8-(2-pyridin-4-ylpyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (6S)-2-ethyl-8-(2-pyridin-4-ylpyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one is CCN1C[C@]2(CCCN(C(=O)c3cnc(-c4ccncc4)nc3)C2)CCC1=O.
What is the InChIKey of (6S)-2-ethyl-8-(2-pyridin-4-ylpyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is CKNNWSAPXBKZNM-NRFANRHFSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-2-25-14-21(8-4-18(25)27)7-3-11-26(15-21)20(28)17-12-23-19(24-13-17)16-5-9-22-10-6-16/h5-6,9-10,12-13H,2-4,7-8,11,14-15H2,1H3/t21-/m0/s1.
What are the key properties of (6S)-2-ethyl-8-(2-pyridin-4-ylpyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
(6S)-2-ethyl-8-(2-pyridin-4-ylpyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 379.46 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-ethyl-8-(2-pyridin-4-ylpyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 95895738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).