2-[4-(dimethylamino)-2-[1-[4-(naphthalene-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid

C27H26N4O3 — CID 59514525

IUPAC2-[4-(dimethylamino)-2-[1-[4-(naphthalene-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid
SMILESCC(c1ccc(NC(=O)c2ccc3ccccc3c2)cc1)c1ncc(CC(=O)O)c(N(C)C)n1
InChIInChI=1S/C27H26N4O3/c1-17(25-28-16-22(15-24(32)33)26(30-25)31(2)3)18-10-12-23(13-11-18)29-27(34)21-9-8-19-6-4-5-7-20(19)14-21/h4-14,16-17H,15H2,1-3H3,(H,29,34)(H,32,33)
InChIKeyIEQWOVCCLCITJC-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.73
Rot. Bonds7

About 2-[4-(dimethylamino)-2-[1-[4-(naphthalene-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid

2-[4-(dimethylamino)-2-[1-[4-(naphthalene-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid (PubChem CID 59514525) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-2-[1-[4-(naphthalene-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(dimethylamino)-2-[1-[4-(naphthalene-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid
PubChem CID59514525
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name2-[4-(dimethylamino)-2-[1-[4-(naphthalene-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid
SMILESCC(c1ccc(NC(=O)c2ccc3ccccc3c2)cc1)c1ncc(CC(=O)O)c(N(C)C)n1
InChIInChI=1S/C27H26N4O3/c1-17(25-28-16-22(15-24(32)33)26(30-25)31(2)3)18-10-12-23(13-11-18)29-27(34)21-9-8-19-6-4-5-7-20(19)14-21/h4-14,16-17H,15H2,1-3H3,(H,29,34)(H,32,33)
InChIKeyIEQWOVCCLCITJC-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-[1-[4-(naphthalene-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-(dimethylamino)-2-[1-[4-(naphthalene-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid (CID 59514525) is 2-[4-(dimethylamino)-2-[1-[4-(naphthalene-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(dimethylamino)-2-[1-[4-(naphthalene-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-(dimethylamino)-2-[1-[4-(naphthalene-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid is CC(c1ccc(NC(=O)c2ccc3ccccc3c2)cc1)c1ncc(CC(=O)O)c(N(C)C)n1.
What is the InChIKey of 2-[4-(dimethylamino)-2-[1-[4-(naphthalene-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid?
The InChIKey is IEQWOVCCLCITJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-17(25-28-16-22(15-24(32)33)26(30-25)31(2)3)18-10-12-23(13-11-18)29-27(34)21-9-8-19-6-4-5-7-20(19)14-21/h4-14,16-17H,15H2,1-3H3,(H,29,34)(H,32,33).
What are the key properties of 2-[4-(dimethylamino)-2-[1-[4-(naphthalene-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid?
2-[4-(dimethylamino)-2-[1-[4-(naphthalene-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic 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-[1-[4-(naphthalene-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 59514525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).