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

C16H19ClN4O3 — CID 155169319

IUPAC[(2R)-4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-yl]carbamic acid
SMILESC[C@H](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)/t11-/m1/s1
InChIKeyJOYYMEIIMCYJCF-LLVKDONJSA-N
MW350.81 g/mol
LogP2.45
Rot. Bonds4

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

[(2R)-4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-yl]carbamic acid (PubChem CID 155169319) has the molecular formula C16H19ClN4O3 and a molecular weight of 350.81 g/mol. Its IUPAC name is [(2R)-4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2R)-4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-yl]carbamic acid
PubChem CID155169319
Molecular FormulaC16H19ClN4O3
Molecular Weight350.81 g/mol
Exact Mass350.11
IUPAC Name[(2R)-4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-yl]carbamic acid
SMILESC[C@H](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)/t11-/m1/s1
InChIKeyJOYYMEIIMCYJCF-LLVKDONJSA-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 [(2R)-4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-yl]carbamic acid?
The IUPAC name of [(2R)-4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-yl]carbamic acid (CID 155169319) is [(2R)-4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-yl]carbamic acid.
What is the SMILES notation for [(2R)-4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-yl]carbamic acid?
The canonical SMILES for [(2R)-4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-yl]carbamic acid is C[C@H](C#Cc1cnc(Cl)nc1NC1(C=O)CCCCC1)NC(=O)O.
What is the InChIKey of [(2R)-4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-yl]carbamic acid?
The InChIKey is JOYYMEIIMCYJCF-LLVKDONJSA-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)/t11-/m1/s1.
What are the key properties of [(2R)-4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-yl]carbamic acid?
[(2R)-4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-yl]carbamic 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 [(2R)-4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-yl]carbamic acid is sourced from PubChem (CID 155169319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).