2-[[2-(diethylamino)-5-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-formylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid

C27H37N7O8 — CID 73306029

IUPAC2-[[2-(diethylamino)-5-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-formylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
SMILESCCOC(=O)CN(C)C(=O)N(C=O)c1cnc(N(CC)CC)nc1NC(Cc1ccc(OC(=O)N(C)C)cc1)C(=O)O
InChIInChI=1S/C27H37N7O8/c1-7-33(8-2)25-28-15-21(34(17-35)26(39)32(6)16-22(36)41-9-3)23(30-25)29-20(24(37)38)14-18-10-12-19(13-11-18)42-27(40)31(4)5/h10-13,15,17,20H,7-9,14,16H2,1-6H3,(H,37,38)(H,28,29,30)
InChIKeySFZOTFZHUAVYRI-UHFFFAOYSA-N
MW587.63 g/mol
LogP2.07
Rot. Bonds14

About 2-[[2-(diethylamino)-5-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-formylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid

2-[[2-(diethylamino)-5-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-formylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (PubChem CID 73306029) has the molecular formula C27H37N7O8 and a molecular weight of 587.63 g/mol. Its IUPAC name is 2-[[2-(diethylamino)-5-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-formylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[2-(diethylamino)-5-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-formylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
PubChem CID73306029
Molecular FormulaC27H37N7O8
Molecular Weight587.63 g/mol
Exact Mass587.27
IUPAC Name2-[[2-(diethylamino)-5-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-formylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
SMILESCCOC(=O)CN(C)C(=O)N(C=O)c1cnc(N(CC)CC)nc1NC(Cc1ccc(OC(=O)N(C)C)cc1)C(=O)O
InChIInChI=1S/C27H37N7O8/c1-7-33(8-2)25-28-15-21(34(17-35)26(39)32(6)16-22(36)41-9-3)23(30-25)29-20(24(37)38)14-18-10-12-19(13-11-18)42-27(40)31(4)5/h10-13,15,17,20H,7-9,14,16H2,1-6H3,(H,37,38)(H,28,29,30)
InChIKeySFZOTFZHUAVYRI-UHFFFAOYSA-N
XLogP2.07
TPSA174.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.63
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(diethylamino)-5-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-formylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The IUPAC name of 2-[[2-(diethylamino)-5-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-formylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (CID 73306029) is 2-[[2-(diethylamino)-5-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-formylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.
What is the SMILES notation for 2-[[2-(diethylamino)-5-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-formylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The canonical SMILES for 2-[[2-(diethylamino)-5-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-formylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is CCOC(=O)CN(C)C(=O)N(C=O)c1cnc(N(CC)CC)nc1NC(Cc1ccc(OC(=O)N(C)C)cc1)C(=O)O.
What is the InChIKey of 2-[[2-(diethylamino)-5-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-formylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The InChIKey is SFZOTFZHUAVYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O8/c1-7-33(8-2)25-28-15-21(34(17-35)26(39)32(6)16-22(36)41-9-3)23(30-25)29-20(24(37)38)14-18-10-12-19(13-11-18)42-27(40)31(4)5/h10-13,15,17,20H,7-9,14,16H2,1-6H3,(H,37,38)(H,28,29,30).
What are the key properties of 2-[[2-(diethylamino)-5-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-formylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
2-[[2-(diethylamino)-5-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-formylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid has a molecular weight of 587.63 g/mol, XLogP of 2.07, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(diethylamino)-5-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-formylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is sourced from PubChem (CID 73306029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).