2-tert-butyl-N-[1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]pyrimidine-4-carboxamide

C26H43N5O2 — CID 68767195

IUPAC2-tert-butyl-N-[1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]pyrimidine-4-carboxamide
SMILESCCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CCC(NC(=O)c2ccnc(C(C)(C)C)n2)C1=O
InChIInChI=1S/C26H43N5O2/c1-8-9-18-16-19(30(7)17(2)3)10-11-22(18)31-15-13-21(24(31)33)28-23(32)20-12-14-27-25(29-20)26(4,5)6/h12,14,17-19,21-22H,8-11,13,15-16H2,1-7H3,(H,28,32)/t18-,19-,21?,22+/m1/s1
InChIKeyZIJADGCGWMSBPR-FEBJQTNESA-N
MW457.66 g/mol
LogP3.78
Rot. Bonds7

About 2-tert-butyl-N-[1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]pyrimidine-4-carboxamide

2-tert-butyl-N-[1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]pyrimidine-4-carboxamide (PubChem CID 68767195) has the molecular formula C26H43N5O2 and a molecular weight of 457.66 g/mol. Its IUPAC name is 2-tert-butyl-N-[1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]pyrimidine-4-carboxamide
PubChem CID68767195
Molecular FormulaC26H43N5O2
Molecular Weight457.66 g/mol
Exact Mass457.34
IUPAC Name2-tert-butyl-N-[1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]pyrimidine-4-carboxamide
SMILESCCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CCC(NC(=O)c2ccnc(C(C)(C)C)n2)C1=O
InChIInChI=1S/C26H43N5O2/c1-8-9-18-16-19(30(7)17(2)3)10-11-22(18)31-15-13-21(24(31)33)28-23(32)20-12-14-27-25(29-20)26(4,5)6/h12,14,17-19,21-22H,8-11,13,15-16H2,1-7H3,(H,28,32)/t18-,19-,21?,22+/m1/s1
InChIKeyZIJADGCGWMSBPR-FEBJQTNESA-N
XLogP3.78
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.66
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]pyrimidine-4-carboxamide?
The IUPAC name of 2-tert-butyl-N-[1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]pyrimidine-4-carboxamide (CID 68767195) is 2-tert-butyl-N-[1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]pyrimidine-4-carboxamide is CCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CCC(NC(=O)c2ccnc(C(C)(C)C)n2)C1=O.
What is the InChIKey of 2-tert-butyl-N-[1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]pyrimidine-4-carboxamide?
The InChIKey is ZIJADGCGWMSBPR-FEBJQTNESA-N. The full InChI is InChI=1S/C26H43N5O2/c1-8-9-18-16-19(30(7)17(2)3)10-11-22(18)31-15-13-21(24(31)33)28-23(32)20-12-14-27-25(29-20)26(4,5)6/h12,14,17-19,21-22H,8-11,13,15-16H2,1-7H3,(H,28,32)/t18-,19-,21?,22+/m1/s1.
What are the key properties of 2-tert-butyl-N-[1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]pyrimidine-4-carboxamide?
2-tert-butyl-N-[1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]pyrimidine-4-carboxamide has a molecular weight of 457.66 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 68767195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).