[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate

C29H28N4O3 — CID 91286580

IUPAC[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c(C)nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1N1CCCC1
InChIInChI=1S/C29H28N4O3/c1-19-27(36-20(2)34)28(33-15-5-6-16-33)32-26(30-19)17-21-9-13-25(14-10-21)31-29(35)24-12-11-22-7-3-4-8-23(22)18-24/h3-4,7-14,18H,5-6,15-17H2,1-2H3,(H,31,35)
InChIKeyLTKDHCCGXRNVSK-UHFFFAOYSA-N
MW480.57 g/mol
LogP5.31
Rot. Bonds6

About [4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate

[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate (PubChem CID 91286580) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is [4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate.

Molecular Properties

Compound Name[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate
PubChem CID91286580
Molecular FormulaC29H28N4O3
Molecular Weight480.57 g/mol
Exact Mass480.22
IUPAC Name[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c(C)nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1N1CCCC1
InChIInChI=1S/C29H28N4O3/c1-19-27(36-20(2)34)28(33-15-5-6-16-33)32-26(30-19)17-21-9-13-25(14-10-21)31-29(35)24-12-11-22-7-3-4-8-23(22)18-24/h3-4,7-14,18H,5-6,15-17H2,1-2H3,(H,31,35)
InChIKeyLTKDHCCGXRNVSK-UHFFFAOYSA-N
XLogP5.31
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl] acetate
CID 174506091
methyl 2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate
CID 59514501
2-[2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid
CID 59514520
[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate
CID 91292916
[4-chloro-6-(dimethylamino)-2-[[3-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl] acetate
CID 91589621
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
N-[4-(naphthalene-2-carbonylamino)phenyl]naphthalene-2-carboxamide
CID 5120135
2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl]acetic acid
CID 141240021
N-[4-[[4,6-dichloro-5-(2-hydroxyprop-2-enyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide
CID 88986549
[4-chloro-6-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] acetate
CID 91295768
[4-[[4-[[4-[(4-acetyloxybenzoyl)amino]phenyl]methyl]phenyl]carbamoyl]phenyl] acetate
CID 10324446

Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate?
The IUPAC name of [4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate (CID 91286580) is [4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate.
What is the SMILES notation for [4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate?
The canonical SMILES for [4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate is CC(=O)Oc1c(C)nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1N1CCCC1.
What is the InChIKey of [4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate?
The InChIKey is LTKDHCCGXRNVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3/c1-19-27(36-20(2)34)28(33-15-5-6-16-33)32-26(30-19)17-21-9-13-25(14-10-21)31-29(35)24-12-11-22-7-3-4-8-23(22)18-24/h3-4,7-14,18H,5-6,15-17H2,1-2H3,(H,31,35).
What are the key properties of [4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate?
[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate has a molecular weight of 480.57 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate is sourced from PubChem (CID 91286580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).