4-[[4-[4-(diethylamino)-5-ethoxy-6-ethoxycarbonylpyrimidin-2-yl]phenyl]carbamoylamino]benzoic acid

C27H31N5O6 — CID 123897300

IUPAC4-[[4-[4-(diethylamino)-5-ethoxy-6-ethoxycarbonylpyrimidin-2-yl]phenyl]carbamoylamino]benzoic acid
SMILESCCOC(=O)c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)O)cc3)cc2)nc(N(CC)CC)c1OCC
InChIInChI=1S/C27H31N5O6/c1-5-32(6-2)24-22(37-7-3)21(26(35)38-8-4)30-23(31-24)17-9-13-19(14-10-17)28-27(36)29-20-15-11-18(12-16-20)25(33)34/h9-16H,5-8H2,1-4H3,(H,33,34)(H2,28,29,36)
InChIKeyUKNVIXPCMOIHFQ-UHFFFAOYSA-N
MW521.57 g/mol
LogP4.91
Rot. Bonds11

About 4-[[4-[4-(diethylamino)-5-ethoxy-6-ethoxycarbonylpyrimidin-2-yl]phenyl]carbamoylamino]benzoic acid

4-[[4-[4-(diethylamino)-5-ethoxy-6-ethoxycarbonylpyrimidin-2-yl]phenyl]carbamoylamino]benzoic acid (PubChem CID 123897300) has the molecular formula C27H31N5O6 and a molecular weight of 521.57 g/mol. Its IUPAC name is 4-[[4-[4-(diethylamino)-5-ethoxy-6-ethoxycarbonylpyrimidin-2-yl]phenyl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[4-(diethylamino)-5-ethoxy-6-ethoxycarbonylpyrimidin-2-yl]phenyl]carbamoylamino]benzoic acid
PubChem CID123897300
Molecular FormulaC27H31N5O6
Molecular Weight521.57 g/mol
Exact Mass521.23
IUPAC Name4-[[4-[4-(diethylamino)-5-ethoxy-6-ethoxycarbonylpyrimidin-2-yl]phenyl]carbamoylamino]benzoic acid
SMILESCCOC(=O)c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)O)cc3)cc2)nc(N(CC)CC)c1OCC
InChIInChI=1S/C27H31N5O6/c1-5-32(6-2)24-22(37-7-3)21(26(35)38-8-4)30-23(31-24)17-9-13-19(14-10-17)28-27(36)29-20-15-11-18(12-16-20)25(33)34/h9-16H,5-8H2,1-4H3,(H,33,34)(H2,28,29,36)
InChIKeyUKNVIXPCMOIHFQ-UHFFFAOYSA-N
XLogP4.91
TPSA142.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(diethylamino)-5-ethoxy-6-ethoxycarbonylpyrimidin-2-yl]phenyl]carbamoylamino]benzoic acid?
The IUPAC name of 4-[[4-[4-(diethylamino)-5-ethoxy-6-ethoxycarbonylpyrimidin-2-yl]phenyl]carbamoylamino]benzoic acid (CID 123897300) is 4-[[4-[4-(diethylamino)-5-ethoxy-6-ethoxycarbonylpyrimidin-2-yl]phenyl]carbamoylamino]benzoic acid.
What is the SMILES notation for 4-[[4-[4-(diethylamino)-5-ethoxy-6-ethoxycarbonylpyrimidin-2-yl]phenyl]carbamoylamino]benzoic acid?
The canonical SMILES for 4-[[4-[4-(diethylamino)-5-ethoxy-6-ethoxycarbonylpyrimidin-2-yl]phenyl]carbamoylamino]benzoic acid is CCOC(=O)c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)O)cc3)cc2)nc(N(CC)CC)c1OCC.
What is the InChIKey of 4-[[4-[4-(diethylamino)-5-ethoxy-6-ethoxycarbonylpyrimidin-2-yl]phenyl]carbamoylamino]benzoic acid?
The InChIKey is UKNVIXPCMOIHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O6/c1-5-32(6-2)24-22(37-7-3)21(26(35)38-8-4)30-23(31-24)17-9-13-19(14-10-17)28-27(36)29-20-15-11-18(12-16-20)25(33)34/h9-16H,5-8H2,1-4H3,(H,33,34)(H2,28,29,36).
What are the key properties of 4-[[4-[4-(diethylamino)-5-ethoxy-6-ethoxycarbonylpyrimidin-2-yl]phenyl]carbamoylamino]benzoic acid?
4-[[4-[4-(diethylamino)-5-ethoxy-6-ethoxycarbonylpyrimidin-2-yl]phenyl]carbamoylamino]benzoic acid has a molecular weight of 521.57 g/mol, XLogP of 4.91, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(diethylamino)-5-ethoxy-6-ethoxycarbonylpyrimidin-2-yl]phenyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 123897300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).