3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl N-tert-butylcarbamate

C19H25ClN4O3 — CID 153409563

IUPAC3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCC#Cc1cnc(Cl)nc1NC1(C=O)CCCCC1
InChIInChI=1S/C19H25ClN4O3/c1-18(2,3)24-17(26)27-11-7-8-14-12-21-16(20)22-15(14)23-19(13-25)9-5-4-6-10-19/h12-13H,4-6,9-11H2,1-3H3,(H,24,26)(H,21,22,23)
InChIKeyUQLGNCDMVSUNDG-UHFFFAOYSA-N
MW392.89 g/mol
LogP3.32
Rot. Bonds4

About 3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl N-tert-butylcarbamate

3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl N-tert-butylcarbamate (PubChem CID 153409563) has the molecular formula C19H25ClN4O3 and a molecular weight of 392.89 g/mol. Its IUPAC name is 3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl N-tert-butylcarbamate.

Molecular Properties

Compound Name3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl N-tert-butylcarbamate
PubChem CID153409563
Molecular FormulaC19H25ClN4O3
Molecular Weight392.89 g/mol
Exact Mass392.16
IUPAC Name3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCC#Cc1cnc(Cl)nc1NC1(C=O)CCCCC1
InChIInChI=1S/C19H25ClN4O3/c1-18(2,3)24-17(26)27-11-7-8-14-12-21-16(20)22-15(14)23-19(13-25)9-5-4-6-10-19/h12-13H,4-6,9-11H2,1-3H3,(H,24,26)(H,21,22,23)
InChIKeyUQLGNCDMVSUNDG-UHFFFAOYSA-N
XLogP3.32
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl N-tert-butylcarbamate?
The IUPAC name of 3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl N-tert-butylcarbamate (CID 153409563) is 3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl N-tert-butylcarbamate.
What is the SMILES notation for 3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl N-tert-butylcarbamate?
The canonical SMILES for 3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl N-tert-butylcarbamate is CC(C)(C)NC(=O)OCC#Cc1cnc(Cl)nc1NC1(C=O)CCCCC1.
What is the InChIKey of 3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl N-tert-butylcarbamate?
The InChIKey is UQLGNCDMVSUNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O3/c1-18(2,3)24-17(26)27-11-7-8-14-12-21-16(20)22-15(14)23-19(13-25)9-5-4-6-10-19/h12-13H,4-6,9-11H2,1-3H3,(H,24,26)(H,21,22,23).
What are the key properties of 3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl N-tert-butylcarbamate?
3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl N-tert-butylcarbamate has a molecular weight of 392.89 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl N-tert-butylcarbamate is sourced from PubChem (CID 153409563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).