[4-chloro-6-(dimethylamino)-2-[[3-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl] acetate

C26H23ClN4O3 — CID 91589621

IUPAC[4-chloro-6-(dimethylamino)-2-[[3-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c(Cl)nc(Cc2cccc(NC(=O)c3ccc4ccccc4c3)c2)nc1N(C)C
InChIInChI=1S/C26H23ClN4O3/c1-16(32)34-23-24(27)29-22(30-25(23)31(2)3)14-17-7-6-10-21(13-17)28-26(33)20-12-11-18-8-4-5-9-19(18)15-20/h4-13,15H,14H2,1-3H3,(H,28,33)
InChIKeyHTYFYFZDHLYRBG-UHFFFAOYSA-N
MW474.95 g/mol
LogP5.12
Rot. Bonds6

About [4-chloro-6-(dimethylamino)-2-[[3-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl] acetate

[4-chloro-6-(dimethylamino)-2-[[3-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl] acetate (PubChem CID 91589621) has the molecular formula C26H23ClN4O3 and a molecular weight of 474.95 g/mol. Its IUPAC name is [4-chloro-6-(dimethylamino)-2-[[3-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl] acetate.

Molecular Properties

Compound Name[4-chloro-6-(dimethylamino)-2-[[3-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl] acetate
PubChem CID91589621
Molecular FormulaC26H23ClN4O3
Molecular Weight474.95 g/mol
Exact Mass474.15
IUPAC Name[4-chloro-6-(dimethylamino)-2-[[3-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c(Cl)nc(Cc2cccc(NC(=O)c3ccc4ccccc4c3)c2)nc1N(C)C
InChIInChI=1S/C26H23ClN4O3/c1-16(32)34-23-24(27)29-22(30-25(23)31(2)3)14-17-7-6-10-21(13-17)28-26(33)20-12-11-18-8-4-5-9-19(18)15-20/h4-13,15H,14H2,1-3H3,(H,28,33)
InChIKeyHTYFYFZDHLYRBG-UHFFFAOYSA-N
XLogP5.12
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.95
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-chloro-6-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] acetate
CID 91295768
[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl] acetate
CID 174506091
[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate
CID 91286580
methyl 2-[3-(naphthalene-2-carbonylamino)phenyl]acetate
CID 70091613
methyl 2-[4,6-dichloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate;propane
CID 142959777
[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl] acetate
CID 91025892
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
N-[4-[[4,6-dichloro-5-(2-hydroxyprop-2-enyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide
CID 88986549
N-(3-acetylphenyl)naphthalene-2-carboxamide
CID 2274462
methyl 2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate
CID 59514501
N-[3-[(3-chlorobenzoyl)amino]phenyl]naphthalene-2-carboxamide
CID 1366118
2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl]acetic acid
CID 141240021

Frequently Asked Questions

What is the IUPAC name of [4-chloro-6-(dimethylamino)-2-[[3-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl] acetate?
The IUPAC name of [4-chloro-6-(dimethylamino)-2-[[3-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl] acetate (CID 91589621) is [4-chloro-6-(dimethylamino)-2-[[3-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl] acetate.
What is the SMILES notation for [4-chloro-6-(dimethylamino)-2-[[3-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl] acetate?
The canonical SMILES for [4-chloro-6-(dimethylamino)-2-[[3-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl] acetate is CC(=O)Oc1c(Cl)nc(Cc2cccc(NC(=O)c3ccc4ccccc4c3)c2)nc1N(C)C.
What is the InChIKey of [4-chloro-6-(dimethylamino)-2-[[3-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl] acetate?
The InChIKey is HTYFYFZDHLYRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O3/c1-16(32)34-23-24(27)29-22(30-25(23)31(2)3)14-17-7-6-10-21(13-17)28-26(33)20-12-11-18-8-4-5-9-19(18)15-20/h4-13,15H,14H2,1-3H3,(H,28,33).
What are the key properties of [4-chloro-6-(dimethylamino)-2-[[3-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl] acetate?
[4-chloro-6-(dimethylamino)-2-[[3-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl] acetate has a molecular weight of 474.95 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-6-(dimethylamino)-2-[[3-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl] acetate is sourced from PubChem (CID 91589621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).