cis-(1S,2R)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide

C19H29N5O3 — CID 136664918

IUPACcis-(1S,2R)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
SMILESCc1cc(=O)[nH]c(NCCNC(=O)[C@H]2CCCC[C@H]2C(=O)N2CCCC2)n1
InChIInChI=1S/C19H29N5O3/c1-13-12-16(25)23-19(22-13)21-9-8-20-17(26)14-6-2-3-7-15(14)18(27)24-10-4-5-11-24/h12,14-15H,2-11H2,1H3,(H,20,26)(H2,21,22,23,25)/t14-,15+/m0/s1
InChIKeyZBRBTXWYFRHEFY-LSDHHAIUSA-N
MW375.47 g/mol
LogP1.04
Rot. Bonds6

About cis-(1S,2R)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide

cis-(1S,2R)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide (PubChem CID 136664918) has the molecular formula C19H29N5O3 and a molecular weight of 375.47 g/mol. Its IUPAC name is cis-(1S,2R)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
PubChem CID136664918
Molecular FormulaC19H29N5O3
Molecular Weight375.47 g/mol
Exact Mass375.23
IUPAC Namecis-(1S,2R)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
SMILESCc1cc(=O)[nH]c(NCCNC(=O)[C@H]2CCCC[C@H]2C(=O)N2CCCC2)n1
InChIInChI=1S/C19H29N5O3/c1-13-12-16(25)23-19(22-13)21-9-8-20-17(26)14-6-2-3-7-15(14)18(27)24-10-4-5-11-24/h12,14-15H,2-11H2,1H3,(H,20,26)(H2,21,22,23,25)/t14-,15+/m0/s1
InChIKeyZBRBTXWYFRHEFY-LSDHHAIUSA-N
XLogP1.04
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze cis-(1S,2R)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide (CID 136664918) is cis-(1S,2R)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide is Cc1cc(=O)[nH]c(NCCNC(=O)[C@H]2CCCC[C@H]2C(=O)N2CCCC2)n1.
What is the InChIKey of cis-(1S,2R)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide?
The InChIKey is ZBRBTXWYFRHEFY-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H29N5O3/c1-13-12-16(25)23-19(22-13)21-9-8-20-17(26)14-6-2-3-7-15(14)18(27)24-10-4-5-11-24/h12,14-15H,2-11H2,1H3,(H,20,26)(H2,21,22,23,25)/t14-,15+/m0/s1.
What are the key properties of cis-(1S,2R)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide?
cis-(1S,2R)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide has a molecular weight of 375.47 g/mol, XLogP of 1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 136664918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).