N-[1-cyclohexyl-3-imino-4-[2-methyl-6-(2-methylphenyl)pyrimidin-4-yl]-2-oxohexyl]-2-(methylamino)propanamide

C28H39N5O2 — CID 174582026

IUPACN-[1-cyclohexyl-3-imino-4-[2-methyl-6-(2-methylphenyl)pyrimidin-4-yl]-2-oxohexyl]-2-(methylamino)propanamide
SMILES[H]/N=C(\C(=O)C(NC(=O)C(C)NC)C1CCCCC1)C(CC)c1cc(-c2ccccc2C)nc(C)n1
InChIInChI=1S/C28H39N5O2/c1-6-21(23-16-24(32-19(4)31-23)22-15-11-10-12-17(22)2)25(29)27(34)26(20-13-8-7-9-14-20)33-28(35)18(3)30-5/h10-12,15-16,18,20-21,26,29-30H,6-9,13-14H2,1-5H3,(H,33,35)/b29-25-
InChIKeyMXUORIMELKCFSR-GNVQSUKOSA-N
MW477.65 g/mol
LogP4.52
Rot. Bonds10

About N-[1-cyclohexyl-3-imino-4-[2-methyl-6-(2-methylphenyl)pyrimidin-4-yl]-2-oxohexyl]-2-(methylamino)propanamide

N-[1-cyclohexyl-3-imino-4-[2-methyl-6-(2-methylphenyl)pyrimidin-4-yl]-2-oxohexyl]-2-(methylamino)propanamide (PubChem CID 174582026) has the molecular formula C28H39N5O2 and a molecular weight of 477.65 g/mol. Its IUPAC name is N-[1-cyclohexyl-3-imino-4-[2-methyl-6-(2-methylphenyl)pyrimidin-4-yl]-2-oxohexyl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[1-cyclohexyl-3-imino-4-[2-methyl-6-(2-methylphenyl)pyrimidin-4-yl]-2-oxohexyl]-2-(methylamino)propanamide
PubChem CID174582026
Molecular FormulaC28H39N5O2
Molecular Weight477.65 g/mol
Exact Mass477.31
IUPAC NameN-[1-cyclohexyl-3-imino-4-[2-methyl-6-(2-methylphenyl)pyrimidin-4-yl]-2-oxohexyl]-2-(methylamino)propanamide
SMILES[H]/N=C(\C(=O)C(NC(=O)C(C)NC)C1CCCCC1)C(CC)c1cc(-c2ccccc2C)nc(C)n1
InChIInChI=1S/C28H39N5O2/c1-6-21(23-16-24(32-19(4)31-23)22-15-11-10-12-17(22)2)25(29)27(34)26(20-13-8-7-9-14-20)33-28(35)18(3)30-5/h10-12,15-16,18,20-21,26,29-30H,6-9,13-14H2,1-5H3,(H,33,35)/b29-25-
InChIKeyMXUORIMELKCFSR-GNVQSUKOSA-N
XLogP4.52
TPSA107.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-cyclohexyl-4-[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]-3-imino-2-oxohexyl]-2-(methylamino)propanamide
CID 174597517
N-[1-cyclohexyl-3-imino-4-[2-(3-methylindol-1-yl)-4-pyridinyl]-2-oxohexyl]-2-(methylamino)propanamide
CID 174597507
N-[1-cyclohexyl-3-imino-2-oxo-4-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexyl]-2-(methylamino)propanamide
CID 174581988
N-[1-cyclohexyl-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-4-pyridinyl]-3-imino-2-oxohexyl]-2-(methylamino)propanamide
CID 174581986
N-[1-cyclohexyl-2-[2-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 25066773
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 90051237
N-[1-cyclohexyl-2-[2-[6-(3H-inden-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
CID 58111971
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(N,2-dimethylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 143118435
(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(2-methylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride
CID 66973210
(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
CID 44820627
(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-methylamino]-3-methyl-N-(2-pyrimidin-2-ylphenyl)butanamide
CID 70796648
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[2,3-dihydro-1H-inden-2-yl(ethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 59788052

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-3-imino-4-[2-methyl-6-(2-methylphenyl)pyrimidin-4-yl]-2-oxohexyl]-2-(methylamino)propanamide?
The IUPAC name of N-[1-cyclohexyl-3-imino-4-[2-methyl-6-(2-methylphenyl)pyrimidin-4-yl]-2-oxohexyl]-2-(methylamino)propanamide (CID 174582026) is N-[1-cyclohexyl-3-imino-4-[2-methyl-6-(2-methylphenyl)pyrimidin-4-yl]-2-oxohexyl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[1-cyclohexyl-3-imino-4-[2-methyl-6-(2-methylphenyl)pyrimidin-4-yl]-2-oxohexyl]-2-(methylamino)propanamide?
The canonical SMILES for N-[1-cyclohexyl-3-imino-4-[2-methyl-6-(2-methylphenyl)pyrimidin-4-yl]-2-oxohexyl]-2-(methylamino)propanamide is [H]/N=C(\C(=O)C(NC(=O)C(C)NC)C1CCCCC1)C(CC)c1cc(-c2ccccc2C)nc(C)n1.
What is the InChIKey of N-[1-cyclohexyl-3-imino-4-[2-methyl-6-(2-methylphenyl)pyrimidin-4-yl]-2-oxohexyl]-2-(methylamino)propanamide?
The InChIKey is MXUORIMELKCFSR-GNVQSUKOSA-N. The full InChI is InChI=1S/C28H39N5O2/c1-6-21(23-16-24(32-19(4)31-23)22-15-11-10-12-17(22)2)25(29)27(34)26(20-13-8-7-9-14-20)33-28(35)18(3)30-5/h10-12,15-16,18,20-21,26,29-30H,6-9,13-14H2,1-5H3,(H,33,35)/b29-25-.
What are the key properties of N-[1-cyclohexyl-3-imino-4-[2-methyl-6-(2-methylphenyl)pyrimidin-4-yl]-2-oxohexyl]-2-(methylamino)propanamide?
N-[1-cyclohexyl-3-imino-4-[2-methyl-6-(2-methylphenyl)pyrimidin-4-yl]-2-oxohexyl]-2-(methylamino)propanamide has a molecular weight of 477.65 g/mol, XLogP of 4.52, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclohexyl-3-imino-4-[2-methyl-6-(2-methylphenyl)pyrimidin-4-yl]-2-oxohexyl]-2-(methylamino)propanamide is sourced from PubChem (CID 174582026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).