trans-(1S,3S)-3-[(4-oxo-3H-quinazolin-2-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide

C18H24N4O2 — CID 136803514

IUPACtrans-(1S,3S)-3-[(4-oxo-3H-quinazolin-2-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)NC(=O)[C@H]1CCC[C@H](Nc2nc3ccccc3c(=O)[nH]2)C1
InChIInChI=1S/C18H24N4O2/c1-11(2)19-16(23)12-6-5-7-13(10-12)20-18-21-15-9-4-3-8-14(15)17(24)22-18/h3-4,8-9,11-13H,5-7,10H2,1-2H3,(H,19,23)(H2,20,21,22,24)/t12-,13-/m0/s1
InChIKeyLTHBDRZIDHUOGP-STQMWFEESA-N
MW328.42 g/mol
LogP2.42
Rot. Bonds4

About trans-(1S,3S)-3-[(4-oxo-3H-quinazolin-2-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide

trans-(1S,3S)-3-[(4-oxo-3H-quinazolin-2-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 136803514) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is trans-(1S,3S)-3-[(4-oxo-3H-quinazolin-2-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[(4-oxo-3H-quinazolin-2-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide
PubChem CID136803514
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Nametrans-(1S,3S)-3-[(4-oxo-3H-quinazolin-2-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)NC(=O)[C@H]1CCC[C@H](Nc2nc3ccccc3c(=O)[nH]2)C1
InChIInChI=1S/C18H24N4O2/c1-11(2)19-16(23)12-6-5-7-13(10-12)20-18-21-15-9-4-3-8-14(15)17(24)22-18/h3-4,8-9,11-13H,5-7,10H2,1-2H3,(H,19,23)(H2,20,21,22,24)/t12-,13-/m0/s1
InChIKeyLTHBDRZIDHUOGP-STQMWFEESA-N
XLogP2.42
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze trans-(1S,3S)-3-[(4-oxo-3H-quinazolin-2-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide with MolForge

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Related Compounds

trans-(1R,3R)-3-[(4-oxo-3H-quinazolin-2-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 136803515
2-[(1-propanoylpyrrolidin-3-yl)amino]-3H-quinazolin-4-one
CID 137270751
2-[ethyl-[3-[(4-oxo-3H-quinazolin-2-yl)amino]cyclobutyl]amino]acetic acid
CID 137061337
N-cyclopentyl-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136686082
N-[4-[1-[(4-oxo-3H-quinazolin-2-yl)amino]ethyl]phenyl]cyclopropanecarboxamide
CID 136580210
(2S)-3-methyl-2-[(4-oxo-3H-quinazolin-2-yl)amino]butanoic acid
CID 137098060
trans-(1R,3R)-3-(2,3-dihydro-1H-inden-2-ylamino)-N-propan-2-ylcyclohexane-1-carboxamide
CID 97232196
3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 86961027
N-tert-butyl-2-(4-oxo-3H-quinazolin-2-yl)cyclohexane-1-carboxamide
CID 135539284
cis-(1S,3R)-3-[(5-bromopyrimidin-2-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 95770562
4-phenyl-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]benzamide
CID 86961225
2-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]amino]-3H-quinazolin-4-one
CID 136747997

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[(4-oxo-3H-quinazolin-2-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,3S)-3-[(4-oxo-3H-quinazolin-2-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide (CID 136803514) is trans-(1S,3S)-3-[(4-oxo-3H-quinazolin-2-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,3S)-3-[(4-oxo-3H-quinazolin-2-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,3S)-3-[(4-oxo-3H-quinazolin-2-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide is CC(C)NC(=O)[C@H]1CCC[C@H](Nc2nc3ccccc3c(=O)[nH]2)C1.
What is the InChIKey of trans-(1S,3S)-3-[(4-oxo-3H-quinazolin-2-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is LTHBDRZIDHUOGP-STQMWFEESA-N. The full InChI is InChI=1S/C18H24N4O2/c1-11(2)19-16(23)12-6-5-7-13(10-12)20-18-21-15-9-4-3-8-14(15)17(24)22-18/h3-4,8-9,11-13H,5-7,10H2,1-2H3,(H,19,23)(H2,20,21,22,24)/t12-,13-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[(4-oxo-3H-quinazolin-2-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide?
trans-(1S,3S)-3-[(4-oxo-3H-quinazolin-2-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 328.42 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[(4-oxo-3H-quinazolin-2-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 136803514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).