N-[(1R,2S,4aR,7S,8S,8aS)-7-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide

C27H35ClN4O3 — CID 163022608

About N-[(1R,2S,4aR,7S,8S,8aS)-7-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide

N-[(1R,2S,4aR,7S,8S,8aS)-7-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide (PubChem CID 163022608) has the molecular formula C27H35ClN4O3 and a molecular weight of 499.06 g/mol. Its IUPAC name is N-[(1R,2S,4aR,7S,8S,8aS)-7-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,2S,4aR,7S,8S,8aS)-7-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide
• PubChem CID: 163022608
• Molecular Formula: C27H35ClN4O3
• Molecular Weight: 499.06 g/mol
• Exact Mass: 498.24
• IUPAC Name: N-[(1R,2S,4aR,7S,8S,8aS)-7-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide
• SMILES: C[C@@H]1[C@@H]2[C@@H](O)[C@H]([C@H](C)C(=O)NCc3ccccc3Cl)CC[C@]2(C)CC[C@@H]1NC(=O)c1cncnc1
• InChI: InChI=1S/C27H35ClN4O3/c1-16(25(34)31-14-18-6-4-5-7-21(18)28)20-8-10-27(3)11-9-22(17(2)23(27)24(20)33)32-26(35)19-12-29-15-30-13-19/h4-7,12-13,15-17,20,22-24,33H,8-11,14H2,1-3H3,(H,31,34)(H,32,35)/t16-,17-,20-,22-,23+,24-,27+/m0/s1
• InChIKey: UWYAEDXWSYYTRA-WCJOXKGESA-N
• XLogP: 4.00
• TPSA: 104.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.06
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,4aR,7S,8S,8aS)-7-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-[(1R,2S,4aR,7S,8S,8aS)-7-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide (CID 163022608) is N-[(1R,2S,4aR,7S,8S,8aS)-7-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[(1R,2S,4aR,7S,8S,8aS)-7-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-[(1R,2S,4aR,7S,8S,8aS)-7-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide is C[C@@H]1[C@@H]2[C@@H](O)[C@H]([C@H](C)C(=O)NCc3ccccc3Cl)CC[C@]2(C)CC[C@@H]1NC(=O)c1cncnc1.

What is the InChIKey of N-[(1R,2S,4aR,7S,8S,8aS)-7-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide?

The InChIKey is UWYAEDXWSYYTRA-WCJOXKGESA-N. The full InChI is InChI=1S/C27H35ClN4O3/c1-16(25(34)31-14-18-6-4-5-7-21(18)28)20-8-10-27(3)11-9-22(17(2)23(27)24(20)33)32-26(35)19-12-29-15-30-13-19/h4-7,12-13,15-17,20,22-24,33H,8-11,14H2,1-3H3,(H,31,34)(H,32,35)/t16-,17-,20-,22-,23+,24-,27+/m0/s1.

What are the key properties of N-[(1R,2S,4aR,7S,8S,8aS)-7-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide?

N-[(1R,2S,4aR,7S,8S,8aS)-7-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide has a molecular weight of 499.06 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S,4aR,7S,8S,8aS)-7-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 163022608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).