2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl]acetic acid

C28H21ClN4O3 — CID 141240021

IUPAC2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl]acetic acid
SMILESO=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1-n1cccc1
InChIInChI=1S/C28H21ClN4O3/c29-26-23(17-25(34)35)27(33-13-3-4-14-33)32-24(31-26)15-18-7-11-22(12-8-18)30-28(36)21-10-9-19-5-1-2-6-20(19)16-21/h1-14,16H,15,17H2,(H,30,36)(H,34,35)
InChIKeyFBBZVUDOBXNEJN-UHFFFAOYSA-N
MW496.95 g/mol
LogP5.54
Rot. Bonds7

About 2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl]acetic acid

2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl]acetic acid (PubChem CID 141240021) has the molecular formula C28H21ClN4O3 and a molecular weight of 496.95 g/mol. Its IUPAC name is 2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl]acetic acid
PubChem CID141240021
Molecular FormulaC28H21ClN4O3
Molecular Weight496.95 g/mol
Exact Mass496.13
IUPAC Name2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl]acetic acid
SMILESO=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1-n1cccc1
InChIInChI=1S/C28H21ClN4O3/c29-26-23(17-25(34)35)27(33-13-3-4-14-33)32-24(31-26)15-18-7-11-22(12-8-18)30-28(36)21-10-9-19-5-1-2-6-20(19)16-21/h1-14,16H,15,17H2,(H,30,36)(H,34,35)
InChIKeyFBBZVUDOBXNEJN-UHFFFAOYSA-N
XLogP5.54
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.95
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[4,6-dichloro-5-(2-hydroxyprop-2-enyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide
CID 88986549
methyl 2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate
CID 59514501
2-[4-[carboxymethyl(methyl)amino]-6-chloro-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;2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid
CID 157333772
methyl 2-[4,6-dichloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate;propane
CID 142959777
[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl] acetate
CID 174506091
2-[2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid
CID 59514520
2-[4-chloro-2-[[4-[(4-methoxy-3,5-dimethylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[(4-pyrrol-1-ylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 161395850
2-[4-chloro-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-6-methylsulfanylpyrimidin-5-yl]acetic acid
CID 59590628
2-[3,5-diethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071689
N-[4-(naphthalene-2-carbonylamino)phenyl]naphthalene-2-carboxamide
CID 5120135
N-[4-[[4-chloro-6-(dimethylamino)-5-(isocyanomethyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide;N-[4-[[4-chloro-6-(dimethylamino)-5-(4H-triazol-5-ylmethyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide
CID 159870918
2-[2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]-4,6-bis(methylsulfanyl)pyrimidin-5-yl]acetic acid
CID 25235642

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl]acetic acid (CID 141240021) is 2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl]acetic acid is O=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1-n1cccc1.
What is the InChIKey of 2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl]acetic acid?
The InChIKey is FBBZVUDOBXNEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN4O3/c29-26-23(17-25(34)35)27(33-13-3-4-14-33)32-24(31-26)15-18-7-11-22(12-8-18)30-28(36)21-10-9-19-5-1-2-6-20(19)16-21/h1-14,16H,15,17H2,(H,30,36)(H,34,35).
What are the key properties of 2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl]acetic acid?
2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl]acetic acid has a molecular weight of 496.95 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl]acetic acid is sourced from PubChem (CID 141240021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).