N-[4-[[4,6-dichloro-5-(2-hydroxyprop-2-enyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide

C25H19Cl2N3O2 — CID 88986549

IUPACN-[4-[[4,6-dichloro-5-(2-hydroxyprop-2-enyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide
SMILESC=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1Cl
InChIInChI=1S/C25H19Cl2N3O2/c1-15(31)12-21-23(26)29-22(30-24(21)27)13-16-6-10-20(11-7-16)28-25(32)19-9-8-17-4-2-3-5-18(17)14-19/h2-11,14,31H,1,12-13H2,(H,28,32)
InChIKeyZJRGGMWOHLTOIB-UHFFFAOYSA-N
MW464.35 g/mol
LogP6.39
Rot. Bonds6

About N-[4-[[4,6-dichloro-5-(2-hydroxyprop-2-enyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide

N-[4-[[4,6-dichloro-5-(2-hydroxyprop-2-enyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide (PubChem CID 88986549) has the molecular formula C25H19Cl2N3O2 and a molecular weight of 464.35 g/mol. Its IUPAC name is N-[4-[[4,6-dichloro-5-(2-hydroxyprop-2-enyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[4,6-dichloro-5-(2-hydroxyprop-2-enyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide
PubChem CID88986549
Molecular FormulaC25H19Cl2N3O2
Molecular Weight464.35 g/mol
Exact Mass463.09
IUPAC NameN-[4-[[4,6-dichloro-5-(2-hydroxyprop-2-enyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide
SMILESC=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1Cl
InChIInChI=1S/C25H19Cl2N3O2/c1-15(31)12-21-23(26)29-22(30-24(21)27)13-16-6-10-20(11-7-16)28-25(32)19-9-8-17-4-2-3-5-18(17)14-19/h2-11,14,31H,1,12-13H2,(H,28,32)
InChIKeyZJRGGMWOHLTOIB-UHFFFAOYSA-N
XLogP6.39
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.35
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze N-[4-[[4,6-dichloro-5-(2-hydroxyprop-2-enyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[4,6-dichloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate;propane
CID 142959777
2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl]acetic acid
CID 141240021
methyl 2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate
CID 59514501
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-(naphthalene-2-carbonylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid
CID 59514520
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
2-[4-chloro-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-6-methylsulfanylpyrimidin-5-yl]acetic acid
CID 59590628
2-[2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]-4,6-bis(methylsulfanyl)pyrimidin-5-yl]acetic acid
CID 25235642
4-[(6,7-dichloronaphthalen-2-yl)methyl]-N-phenylbenzamide
CID 59058109
N-(4-formylphenyl)naphthalene-2-carboxamide
CID 87842384
2-[4-(naphthalene-2-carbonylcarbamothioylamino)phenyl]acetic acid
CID 28687471

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4,6-dichloro-5-(2-hydroxyprop-2-enyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide?
The IUPAC name of N-[4-[[4,6-dichloro-5-(2-hydroxyprop-2-enyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide (CID 88986549) is N-[4-[[4,6-dichloro-5-(2-hydroxyprop-2-enyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[4-[[4,6-dichloro-5-(2-hydroxyprop-2-enyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[4-[[4,6-dichloro-5-(2-hydroxyprop-2-enyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide is C=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1Cl.
What is the InChIKey of N-[4-[[4,6-dichloro-5-(2-hydroxyprop-2-enyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide?
The InChIKey is ZJRGGMWOHLTOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N3O2/c1-15(31)12-21-23(26)29-22(30-24(21)27)13-16-6-10-20(11-7-16)28-25(32)19-9-8-17-4-2-3-5-18(17)14-19/h2-11,14,31H,1,12-13H2,(H,28,32).
What are the key properties of N-[4-[[4,6-dichloro-5-(2-hydroxyprop-2-enyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide?
N-[4-[[4,6-dichloro-5-(2-hydroxyprop-2-enyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide has a molecular weight of 464.35 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4,6-dichloro-5-(2-hydroxyprop-2-enyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 88986549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).