N-[[(1S,4S,6S)-4-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyrimidine-5-carboxamide

C26H34N4O2 — CID 38027188

IUPACN-[[(1S,4S,6S)-4-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyrimidine-5-carboxamide
SMILESCC1=C[C@@H](CNC(=O)c2cncnc2)[C@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C26H34N4O2/c1-18(2)24-11-21(12-25(31)30(4)16-20-8-6-5-7-9-20)19(3)10-22(24)15-29-26(32)23-13-27-17-28-14-23/h5-10,13-14,17-18,21-22,24H,11-12,15-16H2,1-4H3,(H,29,32)/t21-,22-,24-/m0/s1
InChIKeyLYOLQNWQCHSKOK-FIXSFTCYSA-N
MW434.58 g/mol
LogP4.11
Rot. Bonds8

About N-[[(1S,4S,6S)-4-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyrimidine-5-carboxamide

N-[[(1S,4S,6S)-4-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyrimidine-5-carboxamide (PubChem CID 38027188) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is N-[[(1S,4S,6S)-4-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[(1S,4S,6S)-4-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyrimidine-5-carboxamide
PubChem CID38027188
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC NameN-[[(1S,4S,6S)-4-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyrimidine-5-carboxamide
SMILESCC1=C[C@@H](CNC(=O)c2cncnc2)[C@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C26H34N4O2/c1-18(2)24-11-21(12-25(31)30(4)16-20-8-6-5-7-9-20)19(3)10-22(24)15-29-26(32)23-13-27-17-28-14-23/h5-10,13-14,17-18,21-22,24H,11-12,15-16H2,1-4H3,(H,29,32)/t21-,22-,24-/m0/s1
InChIKeyLYOLQNWQCHSKOK-FIXSFTCYSA-N
XLogP4.11
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[[(1S,4S,6S)-3-methyl-4-[2-[methyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide
CID 38029234
N-benzyl-N-methyl-2-[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(propan-2-ylcarbamoylamino)methyl]cyclohex-2-en-1-yl]acetamide
CID 38027148
N-benzyl-N-methyl-2-[(1S,4R,5S)-2-methyl-5-propan-2-yl-4-[(propylsulfonylamino)methyl]cyclohex-2-en-1-yl]acetamide
CID 162820176
2-[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 38029086
2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 38030043
2-ethyl-N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide
CID 78150110
N-[[4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyrazine-2-carboxamide
CID 75131859
N-[2-[methyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]benzamide
CID 110743929
N-[[(2R,3S,4S,5R)-5-[2-[benzyl(methyl)amino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-1,2-oxazole-5-carboxamide
CID 162809360
N-benzyl-N-methylpyridine-4-carboxamide
CID 7038821
5-N-benzyl-5-N-methyl-3-N-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 109103893
N,N'-dibenzyl-N,N'-dimethylpropanediamide
CID 2392235

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,4S,6S)-4-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[[(1S,4S,6S)-4-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyrimidine-5-carboxamide (CID 38027188) is N-[[(1S,4S,6S)-4-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[[(1S,4S,6S)-4-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[[(1S,4S,6S)-4-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyrimidine-5-carboxamide is CC1=C[C@@H](CNC(=O)c2cncnc2)[C@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1ccccc1.
What is the InChIKey of N-[[(1S,4S,6S)-4-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyrimidine-5-carboxamide?
The InChIKey is LYOLQNWQCHSKOK-FIXSFTCYSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-18(2)24-11-21(12-25(31)30(4)16-20-8-6-5-7-9-20)19(3)10-22(24)15-29-26(32)23-13-27-17-28-14-23/h5-10,13-14,17-18,21-22,24H,11-12,15-16H2,1-4H3,(H,29,32)/t21-,22-,24-/m0/s1.
What are the key properties of N-[[(1S,4S,6S)-4-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyrimidine-5-carboxamide?
N-[[(1S,4S,6S)-4-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyrimidine-5-carboxamide has a molecular weight of 434.58 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,4S,6S)-4-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 38027188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).