2-[4-chloro-6-[cyclohexyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid

C31H31ClN4O3 — CID 11214890

IUPAC2-[4-chloro-6-[cyclohexyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCN(c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(Cl)c1CC(=O)O)C1CCCCC1
InChIInChI=1S/C31H31ClN4O3/c1-36(25-9-3-2-4-10-25)30-26(19-28(37)38)29(32)34-27(35-30)17-20-11-15-24(16-12-20)33-31(39)23-14-13-21-7-5-6-8-22(21)18-23/h5-8,11-16,18,25H,2-4,9-10,17,19H2,1H3,(H,33,39)(H,37,38)
InChIKeyUEPMTNBUHWLMBD-UHFFFAOYSA-N
MW543.07 g/mol
LogP6.52
Rot. Bonds8

About 2-[4-chloro-6-[cyclohexyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid

2-[4-chloro-6-[cyclohexyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 11214890) has the molecular formula C31H31ClN4O3 and a molecular weight of 543.07 g/mol. Its IUPAC name is 2-[4-chloro-6-[cyclohexyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-[cyclohexyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
PubChem CID11214890
Molecular FormulaC31H31ClN4O3
Molecular Weight543.07 g/mol
Exact Mass542.21
IUPAC Name2-[4-chloro-6-[cyclohexyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCN(c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(Cl)c1CC(=O)O)C1CCCCC1
InChIInChI=1S/C31H31ClN4O3/c1-36(25-9-3-2-4-10-25)30-26(19-28(37)38)29(32)34-27(35-30)17-20-11-15-24(16-12-20)33-31(39)23-14-13-21-7-5-6-8-22(21)18-23/h5-8,11-16,18,25H,2-4,9-10,17,19H2,1H3,(H,33,39)(H,37,38)
InChIKeyUEPMTNBUHWLMBD-UHFFFAOYSA-N
XLogP6.52
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.07
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[cyclohexyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-chloro-6-[cyclohexyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 11214890) is 2-[4-chloro-6-[cyclohexyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-6-[cyclohexyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-6-[cyclohexyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid is CN(c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(Cl)c1CC(=O)O)C1CCCCC1.
What is the InChIKey of 2-[4-chloro-6-[cyclohexyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The InChIKey is UEPMTNBUHWLMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O3/c1-36(25-9-3-2-4-10-25)30-26(19-28(37)38)29(32)34-27(35-30)17-20-11-15-24(16-12-20)33-31(39)23-14-13-21-7-5-6-8-22(21)18-23/h5-8,11-16,18,25H,2-4,9-10,17,19H2,1H3,(H,33,39)(H,37,38).
What are the key properties of 2-[4-chloro-6-[cyclohexyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
2-[4-chloro-6-[cyclohexyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 543.07 g/mol, XLogP of 6.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[cyclohexyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 11214890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).