N-[(3R)-3-[4-[(5R)-3-cyclohexyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide

C31H44N6O2 — CID 72713860

IUPACN-[(3R)-3-[4-[(5R)-3-cyclohexyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide
SMILESCc1ncnc(C)c1C(=O)NCC[C@@H](C)N1CCC(N2C(=O)N(C3CCCCC3)C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C31H44N6O2/c1-22(14-17-32-30(38)29-23(2)33-21-34-24(29)3)35-18-15-27(16-19-35)37-28(25-10-6-4-7-11-25)20-36(31(37)39)26-12-8-5-9-13-26/h4,6-7,10-11,21-22,26-28H,5,8-9,12-20H2,1-3H3,(H,32,38)/t22-,28+/m1/s1
InChIKeyBJXRNPXUTJVEQG-DFHRPNOPSA-N
MW532.73 g/mol
LogP4.88
Rot. Bonds8

About N-[(3R)-3-[4-[(5R)-3-cyclohexyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide

N-[(3R)-3-[4-[(5R)-3-cyclohexyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide (PubChem CID 72713860) has the molecular formula C31H44N6O2 and a molecular weight of 532.73 g/mol. Its IUPAC name is N-[(3R)-3-[4-[(5R)-3-cyclohexyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-3-[4-[(5R)-3-cyclohexyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide
PubChem CID72713860
Molecular FormulaC31H44N6O2
Molecular Weight532.73 g/mol
Exact Mass532.35
IUPAC NameN-[(3R)-3-[4-[(5R)-3-cyclohexyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide
SMILESCc1ncnc(C)c1C(=O)NCC[C@@H](C)N1CCC(N2C(=O)N(C3CCCCC3)C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C31H44N6O2/c1-22(14-17-32-30(38)29-23(2)33-21-34-24(29)3)35-18-15-27(16-19-35)37-28(25-10-6-4-7-11-25)20-36(31(37)39)26-12-8-5-9-13-26/h4,6-7,10-11,21-22,26-28H,5,8-9,12-20H2,1-3H3,(H,32,38)/t22-,28+/m1/s1
InChIKeyBJXRNPXUTJVEQG-DFHRPNOPSA-N
XLogP4.88
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.73
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-[4-[(5R)-3-cyclohexyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide?
The IUPAC name of N-[(3R)-3-[4-[(5R)-3-cyclohexyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide (CID 72713860) is N-[(3R)-3-[4-[(5R)-3-cyclohexyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3R)-3-[4-[(5R)-3-cyclohexyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide?
The canonical SMILES for N-[(3R)-3-[4-[(5R)-3-cyclohexyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide is Cc1ncnc(C)c1C(=O)NCC[C@@H](C)N1CCC(N2C(=O)N(C3CCCCC3)C[C@H]2c2ccccc2)CC1.
What is the InChIKey of N-[(3R)-3-[4-[(5R)-3-cyclohexyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide?
The InChIKey is BJXRNPXUTJVEQG-DFHRPNOPSA-N. The full InChI is InChI=1S/C31H44N6O2/c1-22(14-17-32-30(38)29-23(2)33-21-34-24(29)3)35-18-15-27(16-19-35)37-28(25-10-6-4-7-11-25)20-36(31(37)39)26-12-8-5-9-13-26/h4,6-7,10-11,21-22,26-28H,5,8-9,12-20H2,1-3H3,(H,32,38)/t22-,28+/m1/s1.
What are the key properties of N-[(3R)-3-[4-[(5R)-3-cyclohexyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide?
N-[(3R)-3-[4-[(5R)-3-cyclohexyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide has a molecular weight of 532.73 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-[4-[(5R)-3-cyclohexyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide is sourced from PubChem (CID 72713860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).