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

C30H27N5O3 — CID 174506091

IUPAC[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c(N(C)C)nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1-n1cccc1
InChIInChI=1S/C30H27N5O3/c1-20(36)38-27-28(34(2)3)32-26(33-29(27)35-16-6-7-17-35)18-21-10-14-25(15-11-21)31-30(37)24-13-12-22-8-4-5-9-23(22)19-24/h4-17,19H,18H2,1-3H3,(H,31,37)
InChIKeyVQUKSDCGSWVIMW-UHFFFAOYSA-N
MW505.58 g/mol
LogP5.25
Rot. Bonds7

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

[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl] acetate (PubChem CID 174506091) has the molecular formula C30H27N5O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is [4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl] acetate.

Molecular Properties

Compound Name[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl] acetate
PubChem CID174506091
Molecular FormulaC30H27N5O3
Molecular Weight505.58 g/mol
Exact Mass505.21
IUPAC Name[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c(N(C)C)nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1-n1cccc1
InChIInChI=1S/C30H27N5O3/c1-20(36)38-27-28(34(2)3)32-26(33-29(27)35-16-6-7-17-35)18-21-10-14-25(15-11-21)31-30(37)24-13-12-22-8-4-5-9-23(22)19-24/h4-17,19H,18H2,1-3H3,(H,31,37)
InChIKeyVQUKSDCGSWVIMW-UHFFFAOYSA-N
XLogP5.25
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl] acetate?
The IUPAC name of [4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl] acetate (CID 174506091) is [4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl] acetate.
What is the SMILES notation for [4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl] acetate?
The canonical SMILES for [4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl] acetate is CC(=O)Oc1c(N(C)C)nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1-n1cccc1.
What is the InChIKey of [4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl] acetate?
The InChIKey is VQUKSDCGSWVIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O3/c1-20(36)38-27-28(34(2)3)32-26(33-29(27)35-16-6-7-17-35)18-21-10-14-25(15-11-21)31-30(37)24-13-12-22-8-4-5-9-23(22)19-24/h4-17,19H,18H2,1-3H3,(H,31,37).
What are the key properties of [4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl] acetate?
[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl] acetate has a molecular weight of 505.58 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl] acetate is sourced from PubChem (CID 174506091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).