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

C16H19ClN4O3 — CID 155169313

IUPAC4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-ylcarbamic acid
SMILESCC(C#Cc1cnc(Cl)nc1NC1(C=O)CCCCC1)NC(=O)O
InChIInChI=1S/C16H19ClN4O3/c1-11(19-15(23)24)5-6-12-9-18-14(17)20-13(12)21-16(10-22)7-3-2-4-8-16/h9-11,19H,2-4,7-8H2,1H3,(H,23,24)(H,18,20,21)
InChIKeyJOYYMEIIMCYJCF-UHFFFAOYSA-N
MW350.81 g/mol
LogP2.45
Rot. Bonds4

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

4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-ylcarbamic acid (PubChem CID 155169313) has the molecular formula C16H19ClN4O3 and a molecular weight of 350.81 g/mol. Its IUPAC name is 4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-ylcarbamic acid.

Molecular Properties

Compound Name4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-ylcarbamic acid
PubChem CID155169313
Molecular FormulaC16H19ClN4O3
Molecular Weight350.81 g/mol
Exact Mass350.11
IUPAC Name4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-ylcarbamic acid
SMILESCC(C#Cc1cnc(Cl)nc1NC1(C=O)CCCCC1)NC(=O)O
InChIInChI=1S/C16H19ClN4O3/c1-11(19-15(23)24)5-6-12-9-18-14(17)20-13(12)21-16(10-22)7-3-2-4-8-16/h9-11,19H,2-4,7-8H2,1H3,(H,23,24)(H,18,20,21)
InChIKeyJOYYMEIIMCYJCF-UHFFFAOYSA-N
XLogP2.45
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 52.45
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-ylcarbamic acid?
The IUPAC name of 4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-ylcarbamic acid (CID 155169313) is 4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-ylcarbamic acid.
What is the SMILES notation for 4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-ylcarbamic acid?
The canonical SMILES for 4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-ylcarbamic acid is CC(C#Cc1cnc(Cl)nc1NC1(C=O)CCCCC1)NC(=O)O.
What is the InChIKey of 4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-ylcarbamic acid?
The InChIKey is JOYYMEIIMCYJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3/c1-11(19-15(23)24)5-6-12-9-18-14(17)20-13(12)21-16(10-22)7-3-2-4-8-16/h9-11,19H,2-4,7-8H2,1H3,(H,23,24)(H,18,20,21).
What are the key properties of 4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-ylcarbamic acid?
4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-ylcarbamic acid has a molecular weight of 350.81 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-ylcarbamic acid is sourced from PubChem (CID 155169313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).