3-[(2-chloropyrimidin-4-yl)amino]-4-[[(1R)-1-cyclohexylethyl]amino]cyclobut-3-ene-1,2-dione

C16H19ClN4O2 — CID 87312576

IUPAC3-[(2-chloropyrimidin-4-yl)amino]-4-[[(1R)-1-cyclohexylethyl]amino]cyclobut-3-ene-1,2-dione
SMILESC[C@@H](Nc1c(Nc2ccnc(Cl)n2)c(=O)c1=O)C1CCCCC1
InChIInChI=1S/C16H19ClN4O2/c1-9(10-5-3-2-4-6-10)19-12-13(15(23)14(12)22)20-11-7-8-18-16(17)21-11/h7-10,19H,2-6H2,1H3,(H,18,20,21)/t9-/m1/s1
InChIKeyYYFOPRJPLWVNMW-SECBINFHSA-N
MW334.81 g/mol
LogP2.85
Rot. Bonds5

About 3-[(2-chloropyrimidin-4-yl)amino]-4-[[(1R)-1-cyclohexylethyl]amino]cyclobut-3-ene-1,2-dione

3-[(2-chloropyrimidin-4-yl)amino]-4-[[(1R)-1-cyclohexylethyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 87312576) has the molecular formula C16H19ClN4O2 and a molecular weight of 334.81 g/mol. Its IUPAC name is 3-[(2-chloropyrimidin-4-yl)amino]-4-[[(1R)-1-cyclohexylethyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(2-chloropyrimidin-4-yl)amino]-4-[[(1R)-1-cyclohexylethyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID87312576
Molecular FormulaC16H19ClN4O2
Molecular Weight334.81 g/mol
Exact Mass334.12
IUPAC Name3-[(2-chloropyrimidin-4-yl)amino]-4-[[(1R)-1-cyclohexylethyl]amino]cyclobut-3-ene-1,2-dione
SMILESC[C@@H](Nc1c(Nc2ccnc(Cl)n2)c(=O)c1=O)C1CCCCC1
InChIInChI=1S/C16H19ClN4O2/c1-9(10-5-3-2-4-6-10)19-12-13(15(23)14(12)22)20-11-7-8-18-16(17)21-11/h7-10,19H,2-6H2,1H3,(H,18,20,21)/t9-/m1/s1
InChIKeyYYFOPRJPLWVNMW-SECBINFHSA-N
XLogP2.85
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloropyrimidin-4-yl)amino]-4-[[(1R)-1-cyclohexylethyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(2-chloropyrimidin-4-yl)amino]-4-[[(1R)-1-cyclohexylethyl]amino]cyclobut-3-ene-1,2-dione (CID 87312576) is 3-[(2-chloropyrimidin-4-yl)amino]-4-[[(1R)-1-cyclohexylethyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(2-chloropyrimidin-4-yl)amino]-4-[[(1R)-1-cyclohexylethyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(2-chloropyrimidin-4-yl)amino]-4-[[(1R)-1-cyclohexylethyl]amino]cyclobut-3-ene-1,2-dione is C[C@@H](Nc1c(Nc2ccnc(Cl)n2)c(=O)c1=O)C1CCCCC1.
What is the InChIKey of 3-[(2-chloropyrimidin-4-yl)amino]-4-[[(1R)-1-cyclohexylethyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is YYFOPRJPLWVNMW-SECBINFHSA-N. The full InChI is InChI=1S/C16H19ClN4O2/c1-9(10-5-3-2-4-6-10)19-12-13(15(23)14(12)22)20-11-7-8-18-16(17)21-11/h7-10,19H,2-6H2,1H3,(H,18,20,21)/t9-/m1/s1.
What are the key properties of 3-[(2-chloropyrimidin-4-yl)amino]-4-[[(1R)-1-cyclohexylethyl]amino]cyclobut-3-ene-1,2-dione?
3-[(2-chloropyrimidin-4-yl)amino]-4-[[(1R)-1-cyclohexylethyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 334.81 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloropyrimidin-4-yl)amino]-4-[[(1R)-1-cyclohexylethyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87312576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).