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

C19H25ClN4O3 — CID 138616300

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

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

tert-butyl N-[3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl]carbamate (PubChem CID 138616300) has the molecular formula C19H25ClN4O3 and a molecular weight of 392.89 g/mol. Its IUPAC name is tert-butyl N-[3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl]carbamate
PubChem CID138616300
Molecular FormulaC19H25ClN4O3
Molecular Weight392.89 g/mol
Exact Mass392.16
IUPAC Nametert-butyl N-[3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCC#Cc1cnc(Cl)nc1NC1(C=O)CCCCC1
InChIInChI=1S/C19H25ClN4O3/c1-18(2,3)27-17(26)21-11-7-8-14-12-22-16(20)23-15(14)24-19(13-25)9-5-4-6-10-19/h12-13H,4-6,9-11H2,1-3H3,(H,21,26)(H,22,23,24)
InChIKeyLONOUZWBAUTBCJ-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 tert-butyl N-[3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl]carbamate (CID 138616300) is tert-butyl N-[3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl]carbamate is CC(C)(C)OC(=O)NCC#Cc1cnc(Cl)nc1NC1(C=O)CCCCC1.
What is the InChIKey of tert-butyl N-[3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl]carbamate?
The InChIKey is LONOUZWBAUTBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O3/c1-18(2,3)27-17(26)21-11-7-8-14-12-22-16(20)23-15(14)24-19(13-25)9-5-4-6-10-19/h12-13H,4-6,9-11H2,1-3H3,(H,21,26)(H,22,23,24).
What are the key properties of tert-butyl N-[3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl]carbamate?
tert-butyl N-[3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl]carbamate 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 tert-butyl N-[3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl]carbamate is sourced from PubChem (CID 138616300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).