[(2S)-4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-yl] carbamate

C16H19ClN4O3 — CID 155169309

IUPAC[(2S)-4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-yl] carbamate
SMILESC[C@@H](C#Cc1cnc(Cl)nc1NC1(C=O)CCCCC1)OC(N)=O
InChIInChI=1S/C16H19ClN4O3/c1-11(24-15(18)23)5-6-12-9-19-14(17)20-13(12)21-16(10-22)7-3-2-4-8-16/h9-11H,2-4,7-8H2,1H3,(H2,18,23)(H,19,20,21)/t11-/m0/s1
InChIKeyPXNSRASCSHSAHW-NSHDSACASA-N
MW350.81 g/mol
LogP2.28
Rot. Bonds4

About [(2S)-4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-yl] carbamate

[(2S)-4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-yl] carbamate (PubChem CID 155169309) has the molecular formula C16H19ClN4O3 and a molecular weight of 350.81 g/mol. Its IUPAC name is [(2S)-4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-yl] carbamate.

Molecular Properties

Compound Name[(2S)-4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-yl] carbamate
PubChem CID155169309
Molecular FormulaC16H19ClN4O3
Molecular Weight350.81 g/mol
Exact Mass350.11
IUPAC Name[(2S)-4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-yl] carbamate
SMILESC[C@@H](C#Cc1cnc(Cl)nc1NC1(C=O)CCCCC1)OC(N)=O
InChIInChI=1S/C16H19ClN4O3/c1-11(24-15(18)23)5-6-12-9-19-14(17)20-13(12)21-16(10-22)7-3-2-4-8-16/h9-11H,2-4,7-8H2,1H3,(H2,18,23)(H,19,20,21)/t11-/m0/s1
InChIKeyPXNSRASCSHSAHW-NSHDSACASA-N
XLogP2.28
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 52.28
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 [(2S)-4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-yl] carbamate?
The IUPAC name of [(2S)-4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-yl] carbamate (CID 155169309) is [(2S)-4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-yl] carbamate.
What is the SMILES notation for [(2S)-4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-yl] carbamate?
The canonical SMILES for [(2S)-4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-yl] carbamate is C[C@@H](C#Cc1cnc(Cl)nc1NC1(C=O)CCCCC1)OC(N)=O.
What is the InChIKey of [(2S)-4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-yl] carbamate?
The InChIKey is PXNSRASCSHSAHW-NSHDSACASA-N. The full InChI is InChI=1S/C16H19ClN4O3/c1-11(24-15(18)23)5-6-12-9-19-14(17)20-13(12)21-16(10-22)7-3-2-4-8-16/h9-11H,2-4,7-8H2,1H3,(H2,18,23)(H,19,20,21)/t11-/m0/s1.
What are the key properties of [(2S)-4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-yl] carbamate?
[(2S)-4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-yl] carbamate has a molecular weight of 350.81 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-yl] carbamate is sourced from PubChem (CID 155169309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).