2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]propanoic acid

C27H26N4O3 — CID 66875852

IUPAC2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]propanoic acid
SMILESCC(C(=O)O)c1cnc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1N(C)C
InChIInChI=1S/C27H26N4O3/c1-17(27(33)34)23-16-28-24(30-25(23)31(2)3)14-18-8-12-22(13-9-18)29-26(32)21-11-10-19-6-4-5-7-20(19)15-21/h4-13,15-17H,14H2,1-3H3,(H,29,32)(H,33,34)
InChIKeyFTYAMGORMXUQLC-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.73
Rot. Bonds7

About 2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]propanoic acid

2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]propanoic acid (PubChem CID 66875852) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]propanoic acid
PubChem CID66875852
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]propanoic acid
SMILESCC(C(=O)O)c1cnc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1N(C)C
InChIInChI=1S/C27H26N4O3/c1-17(27(33)34)23-16-28-24(30-25(23)31(2)3)14-18-8-12-22(13-9-18)29-26(32)21-11-10-19-6-4-5-7-20(19)15-21/h4-13,15-17H,14H2,1-3H3,(H,29,32)(H,33,34)
InChIKeyFTYAMGORMXUQLC-UHFFFAOYSA-N
XLogP4.73
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]propanoic acid?
The IUPAC name of 2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]propanoic acid (CID 66875852) is 2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]propanoic acid is CC(C(=O)O)c1cnc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1N(C)C.
What is the InChIKey of 2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]propanoic acid?
The InChIKey is FTYAMGORMXUQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-17(27(33)34)23-16-28-24(30-25(23)31(2)3)14-18-8-12-22(13-9-18)29-26(32)21-11-10-19-6-4-5-7-20(19)15-21/h4-13,15-17H,14H2,1-3H3,(H,29,32)(H,33,34).
What are the key properties of 2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]propanoic acid?
2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]propanoic acid has a molecular weight of 454.53 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 66875852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).