2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid

C26H28ClN5O3 — CID 66876506

IUPAC2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)C=Cc3ccc(Cl)cc3)cc2)nc(N(C)C)c1CC(=O)O
InChIInChI=1S/C26H28ClN5O3/c1-31(2)25-21(16-24(34)35)26(32(3)4)30-22(29-25)15-18-7-12-20(13-8-18)28-23(33)14-9-17-5-10-19(27)11-6-17/h5-14H,15-16H2,1-4H3,(H,28,33)(H,34,35)
InChIKeyVIADXYASLLIBBI-UHFFFAOYSA-N
MW494.00 g/mol
LogP4.13
Rot. Bonds9

About 2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid

2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid (PubChem CID 66876506) has the molecular formula C26H28ClN5O3 and a molecular weight of 494.00 g/mol. Its IUPAC name is 2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid
PubChem CID66876506
Molecular FormulaC26H28ClN5O3
Molecular Weight494.00 g/mol
Exact Mass493.19
IUPAC Name2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)C=Cc3ccc(Cl)cc3)cc2)nc(N(C)C)c1CC(=O)O
InChIInChI=1S/C26H28ClN5O3/c1-31(2)25-21(16-24(34)35)26(32(3)4)30-22(29-25)15-18-7-12-20(13-8-18)28-23(33)14-9-17-5-10-19(27)11-6-17/h5-14H,15-16H2,1-4H3,(H,28,33)(H,34,35)
InChIKeyVIADXYASLLIBBI-UHFFFAOYSA-N
XLogP4.13
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.00
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid (CID 66876506) is 2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid is CN(C)c1nc(Cc2ccc(NC(=O)C=Cc3ccc(Cl)cc3)cc2)nc(N(C)C)c1CC(=O)O.
What is the InChIKey of 2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid?
The InChIKey is VIADXYASLLIBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O3/c1-31(2)25-21(16-24(34)35)26(32(3)4)30-22(29-25)15-18-7-12-20(13-8-18)28-23(33)14-9-17-5-10-19(27)11-6-17/h5-14H,15-16H2,1-4H3,(H,28,33)(H,34,35).
What are the key properties of 2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid?
2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid has a molecular weight of 494.00 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 66876506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).