3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynylcarbamic acid

C15H17ClN4O3 — CID 138598174

IUPAC3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynylcarbamic acid
SMILESO=CC1(Nc2nc(Cl)ncc2C#CCNC(=O)O)CCCCC1
InChIInChI=1S/C15H17ClN4O3/c16-13-18-9-11(5-4-8-17-14(22)23)12(19-13)20-15(10-21)6-2-1-3-7-15/h9-10,17H,1-3,6-8H2,(H,22,23)(H,18,19,20)
InChIKeyAGZZBKRDNOXOSO-UHFFFAOYSA-N
MW336.78 g/mol
LogP2.06
Rot. Bonds4

About 3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynylcarbamic acid

3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynylcarbamic acid (PubChem CID 138598174) has the molecular formula C15H17ClN4O3 and a molecular weight of 336.78 g/mol. Its IUPAC name is 3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynylcarbamic acid.

Molecular Properties

Compound Name3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynylcarbamic acid
PubChem CID138598174
Molecular FormulaC15H17ClN4O3
Molecular Weight336.78 g/mol
Exact Mass336.10
IUPAC Name3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynylcarbamic acid
SMILESO=CC1(Nc2nc(Cl)ncc2C#CCNC(=O)O)CCCCC1
InChIInChI=1S/C15H17ClN4O3/c16-13-18-9-11(5-4-8-17-14(22)23)12(19-13)20-15(10-21)6-2-1-3-7-15/h9-10,17H,1-3,6-8H2,(H,22,23)(H,18,19,20)
InChIKeyAGZZBKRDNOXOSO-UHFFFAOYSA-N
XLogP2.06
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynylcarbamic acid 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 3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynylcarbamic acid?
The IUPAC name of 3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynylcarbamic acid (CID 138598174) is 3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynylcarbamic acid.
What is the SMILES notation for 3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynylcarbamic acid?
The canonical SMILES for 3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynylcarbamic acid is O=CC1(Nc2nc(Cl)ncc2C#CCNC(=O)O)CCCCC1.
What is the InChIKey of 3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynylcarbamic acid?
The InChIKey is AGZZBKRDNOXOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O3/c16-13-18-9-11(5-4-8-17-14(22)23)12(19-13)20-15(10-21)6-2-1-3-7-15/h9-10,17H,1-3,6-8H2,(H,22,23)(H,18,19,20).
What are the key properties of 3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynylcarbamic acid?
3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynylcarbamic acid has a molecular weight of 336.78 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynylcarbamic acid is sourced from PubChem (CID 138598174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).