2-[[2-(diethylamino)-5-[ethyl(formyl)amino]pyrimidin-4-yl]amino]-4-[4-(pyrrolidine-1-carbonyloxy)phenyl]butanoic acid;N,N-dimethyl-1-phenylmethanamine

C35H49N7O5 — CID 143436091

IUPAC2-[[2-(diethylamino)-5-[ethyl(formyl)amino]pyrimidin-4-yl]amino]-4-[4-(pyrrolidine-1-carbonyloxy)phenyl]butanoic acid;N,N-dimethyl-1-phenylmethanamine
SMILESCCN(C=O)c1cnc(N(CC)CC)nc1NC(CCc1ccc(OC(=O)N2CCCC2)cc1)C(=O)O.CN(C)Cc1ccccc1
InChIInChI=1S/C26H36N6O5.C9H13N/c1-4-30(5-2)25-27-17-22(31(6-3)18-33)23(29-25)28-21(24(34)35)14-11-19-9-12-20(13-10-19)37-26(36)32-15-7-8-16-32;1-10(2)8-9-6-4-3-5-7-9/h9-10,12-13,17-18,21H,4-8,11,14-16H2,1-3H3,(H,34,35)(H,27,28,29);3-7H,8H2,1-2H3
InChIKeyHREYWWYDMVNANL-UHFFFAOYSA-N
MW647.82 g/mol
LogP5.15
Rot. Bonds15

About 2-[[2-(diethylamino)-5-[ethyl(formyl)amino]pyrimidin-4-yl]amino]-4-[4-(pyrrolidine-1-carbonyloxy)phenyl]butanoic acid;N,N-dimethyl-1-phenylmethanamine

2-[[2-(diethylamino)-5-[ethyl(formyl)amino]pyrimidin-4-yl]amino]-4-[4-(pyrrolidine-1-carbonyloxy)phenyl]butanoic acid;N,N-dimethyl-1-phenylmethanamine (PubChem CID 143436091) has the molecular formula C35H49N7O5 and a molecular weight of 647.82 g/mol. Its IUPAC name is 2-[[2-(diethylamino)-5-[ethyl(formyl)amino]pyrimidin-4-yl]amino]-4-[4-(pyrrolidine-1-carbonyloxy)phenyl]butanoic acid;N,N-dimethyl-1-phenylmethanamine.

Molecular Properties

Compound Name2-[[2-(diethylamino)-5-[ethyl(formyl)amino]pyrimidin-4-yl]amino]-4-[4-(pyrrolidine-1-carbonyloxy)phenyl]butanoic acid;N,N-dimethyl-1-phenylmethanamine
PubChem CID143436091
Molecular FormulaC35H49N7O5
Molecular Weight647.82 g/mol
Exact Mass647.38
IUPAC Name2-[[2-(diethylamino)-5-[ethyl(formyl)amino]pyrimidin-4-yl]amino]-4-[4-(pyrrolidine-1-carbonyloxy)phenyl]butanoic acid;N,N-dimethyl-1-phenylmethanamine
SMILESCCN(C=O)c1cnc(N(CC)CC)nc1NC(CCc1ccc(OC(=O)N2CCCC2)cc1)C(=O)O.CN(C)Cc1ccccc1
InChIInChI=1S/C26H36N6O5.C9H13N/c1-4-30(5-2)25-27-17-22(31(6-3)18-33)23(29-25)28-21(24(34)35)14-11-19-9-12-20(13-10-19)37-26(36)32-15-7-8-16-32;1-10(2)8-9-6-4-3-5-7-9/h9-10,12-13,17-18,21H,4-8,11,14-16H2,1-3H3,(H,34,35)(H,27,28,29);3-7H,8H2,1-2H3
InChIKeyHREYWWYDMVNANL-UHFFFAOYSA-N
XLogP5.15
TPSA131.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.82
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[2-(diethylamino)-5-[ethyl(formyl)amino]pyrimidin-4-yl]amino]-4-[4-(pyrrolidine-1-carbonyloxy)phenyl]butanoic acid;N,N-dimethyl-1-phenylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(diethylamino)-5-[ethyl(formyl)amino]pyrimidin-4-yl]amino]-4-[4-(pyrrolidine-1-carbonyloxy)phenyl]butanoic acid;N,N-dimethyl-1-phenylmethanamine?
The IUPAC name of 2-[[2-(diethylamino)-5-[ethyl(formyl)amino]pyrimidin-4-yl]amino]-4-[4-(pyrrolidine-1-carbonyloxy)phenyl]butanoic acid;N,N-dimethyl-1-phenylmethanamine (CID 143436091) is 2-[[2-(diethylamino)-5-[ethyl(formyl)amino]pyrimidin-4-yl]amino]-4-[4-(pyrrolidine-1-carbonyloxy)phenyl]butanoic acid;N,N-dimethyl-1-phenylmethanamine.
What is the SMILES notation for 2-[[2-(diethylamino)-5-[ethyl(formyl)amino]pyrimidin-4-yl]amino]-4-[4-(pyrrolidine-1-carbonyloxy)phenyl]butanoic acid;N,N-dimethyl-1-phenylmethanamine?
The canonical SMILES for 2-[[2-(diethylamino)-5-[ethyl(formyl)amino]pyrimidin-4-yl]amino]-4-[4-(pyrrolidine-1-carbonyloxy)phenyl]butanoic acid;N,N-dimethyl-1-phenylmethanamine is CCN(C=O)c1cnc(N(CC)CC)nc1NC(CCc1ccc(OC(=O)N2CCCC2)cc1)C(=O)O.CN(C)Cc1ccccc1.
What is the InChIKey of 2-[[2-(diethylamino)-5-[ethyl(formyl)amino]pyrimidin-4-yl]amino]-4-[4-(pyrrolidine-1-carbonyloxy)phenyl]butanoic acid;N,N-dimethyl-1-phenylmethanamine?
The InChIKey is HREYWWYDMVNANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O5.C9H13N/c1-4-30(5-2)25-27-17-22(31(6-3)18-33)23(29-25)28-21(24(34)35)14-11-19-9-12-20(13-10-19)37-26(36)32-15-7-8-16-32;1-10(2)8-9-6-4-3-5-7-9/h9-10,12-13,17-18,21H,4-8,11,14-16H2,1-3H3,(H,34,35)(H,27,28,29);3-7H,8H2,1-2H3.
What are the key properties of 2-[[2-(diethylamino)-5-[ethyl(formyl)amino]pyrimidin-4-yl]amino]-4-[4-(pyrrolidine-1-carbonyloxy)phenyl]butanoic acid;N,N-dimethyl-1-phenylmethanamine?
2-[[2-(diethylamino)-5-[ethyl(formyl)amino]pyrimidin-4-yl]amino]-4-[4-(pyrrolidine-1-carbonyloxy)phenyl]butanoic acid;N,N-dimethyl-1-phenylmethanamine has a molecular weight of 647.82 g/mol, XLogP of 5.15, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(diethylamino)-5-[ethyl(formyl)amino]pyrimidin-4-yl]amino]-4-[4-(pyrrolidine-1-carbonyloxy)phenyl]butanoic acid;N,N-dimethyl-1-phenylmethanamine is sourced from PubChem (CID 143436091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).