N-[[2-amino-4-[2-[5-[(E)-1-chloroprop-1-enyl]-4-methyl-6-oxo-1-phenylpyrimidin-2-yl]pyrrolidin-1-yl]-5-methyl-1,4-dihydropyrimidin-6-yl]iminomethyl]formamide

C25H29ClN8O2 — CID 154018675

IUPACN-[[2-amino-4-[2-[5-[(E)-1-chloroprop-1-enyl]-4-methyl-6-oxo-1-phenylpyrimidin-2-yl]pyrrolidin-1-yl]-5-methyl-1,4-dihydropyrimidin-6-yl]iminomethyl]formamide
SMILESC/C=C(/Cl)c1c(C)nc(C2CCCN2C2N=C(N)NC(N=CNC=O)=C2C)n(-c2ccccc2)c1=O
InChIInChI=1S/C25H29ClN8O2/c1-4-18(26)20-16(3)30-23(34(24(20)36)17-9-6-5-7-10-17)19-11-8-12-33(19)22-15(2)21(29-13-28-14-35)31-25(27)32-22/h4-7,9-10,13-14,19,22H,8,11-12H2,1-3H3,(H3,27,31,32)(H,28,29,35)/b18-4+
InChIKeyZQXNPASARAAULF-JJPRUIFNSA-N
MW509.01 g/mol
LogP2.53
Rot. Bonds7

About N-[[2-amino-4-[2-[5-[(E)-1-chloroprop-1-enyl]-4-methyl-6-oxo-1-phenylpyrimidin-2-yl]pyrrolidin-1-yl]-5-methyl-1,4-dihydropyrimidin-6-yl]iminomethyl]formamide

N-[[2-amino-4-[2-[5-[(E)-1-chloroprop-1-enyl]-4-methyl-6-oxo-1-phenylpyrimidin-2-yl]pyrrolidin-1-yl]-5-methyl-1,4-dihydropyrimidin-6-yl]iminomethyl]formamide (PubChem CID 154018675) has the molecular formula C25H29ClN8O2 and a molecular weight of 509.01 g/mol. Its IUPAC name is N-[[2-amino-4-[2-[5-[(E)-1-chloroprop-1-enyl]-4-methyl-6-oxo-1-phenylpyrimidin-2-yl]pyrrolidin-1-yl]-5-methyl-1,4-dihydropyrimidin-6-yl]iminomethyl]formamide.

Molecular Properties

Compound NameN-[[2-amino-4-[2-[5-[(E)-1-chloroprop-1-enyl]-4-methyl-6-oxo-1-phenylpyrimidin-2-yl]pyrrolidin-1-yl]-5-methyl-1,4-dihydropyrimidin-6-yl]iminomethyl]formamide
PubChem CID154018675
Molecular FormulaC25H29ClN8O2
Molecular Weight509.01 g/mol
Exact Mass508.21
IUPAC NameN-[[2-amino-4-[2-[5-[(E)-1-chloroprop-1-enyl]-4-methyl-6-oxo-1-phenylpyrimidin-2-yl]pyrrolidin-1-yl]-5-methyl-1,4-dihydropyrimidin-6-yl]iminomethyl]formamide
SMILESC/C=C(/Cl)c1c(C)nc(C2CCCN2C2N=C(N)NC(N=CNC=O)=C2C)n(-c2ccccc2)c1=O
InChIInChI=1S/C25H29ClN8O2/c1-4-18(26)20-16(3)30-23(34(24(20)36)17-9-6-5-7-10-17)19-11-8-12-33(19)22-15(2)21(29-13-28-14-35)31-25(27)32-22/h4-7,9-10,13-14,19,22H,8,11-12H2,1-3H3,(H3,27,31,32)(H,28,29,35)/b18-4+
InChIKeyZQXNPASARAAULF-JJPRUIFNSA-N
XLogP2.53
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.01
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[[2-amino-4-[2-[5-[(E)-1-chloroprop-1-enyl]-4-methyl-6-oxo-1-phenylpyrimidin-2-yl]pyrrolidin-1-yl]-5-methyl-1,4-dihydropyrimidin-6-yl]iminomethyl]formamide 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 N-[[2-amino-4-[2-[5-[(E)-1-chloroprop-1-enyl]-4-methyl-6-oxo-1-phenylpyrimidin-2-yl]pyrrolidin-1-yl]-5-methyl-1,4-dihydropyrimidin-6-yl]iminomethyl]formamide?
The IUPAC name of N-[[2-amino-4-[2-[5-[(E)-1-chloroprop-1-enyl]-4-methyl-6-oxo-1-phenylpyrimidin-2-yl]pyrrolidin-1-yl]-5-methyl-1,4-dihydropyrimidin-6-yl]iminomethyl]formamide (CID 154018675) is N-[[2-amino-4-[2-[5-[(E)-1-chloroprop-1-enyl]-4-methyl-6-oxo-1-phenylpyrimidin-2-yl]pyrrolidin-1-yl]-5-methyl-1,4-dihydropyrimidin-6-yl]iminomethyl]formamide.
What is the SMILES notation for N-[[2-amino-4-[2-[5-[(E)-1-chloroprop-1-enyl]-4-methyl-6-oxo-1-phenylpyrimidin-2-yl]pyrrolidin-1-yl]-5-methyl-1,4-dihydropyrimidin-6-yl]iminomethyl]formamide?
The canonical SMILES for N-[[2-amino-4-[2-[5-[(E)-1-chloroprop-1-enyl]-4-methyl-6-oxo-1-phenylpyrimidin-2-yl]pyrrolidin-1-yl]-5-methyl-1,4-dihydropyrimidin-6-yl]iminomethyl]formamide is C/C=C(/Cl)c1c(C)nc(C2CCCN2C2N=C(N)NC(N=CNC=O)=C2C)n(-c2ccccc2)c1=O.
What is the InChIKey of N-[[2-amino-4-[2-[5-[(E)-1-chloroprop-1-enyl]-4-methyl-6-oxo-1-phenylpyrimidin-2-yl]pyrrolidin-1-yl]-5-methyl-1,4-dihydropyrimidin-6-yl]iminomethyl]formamide?
The InChIKey is ZQXNPASARAAULF-JJPRUIFNSA-N. The full InChI is InChI=1S/C25H29ClN8O2/c1-4-18(26)20-16(3)30-23(34(24(20)36)17-9-6-5-7-10-17)19-11-8-12-33(19)22-15(2)21(29-13-28-14-35)31-25(27)32-22/h4-7,9-10,13-14,19,22H,8,11-12H2,1-3H3,(H3,27,31,32)(H,28,29,35)/b18-4+.
What are the key properties of N-[[2-amino-4-[2-[5-[(E)-1-chloroprop-1-enyl]-4-methyl-6-oxo-1-phenylpyrimidin-2-yl]pyrrolidin-1-yl]-5-methyl-1,4-dihydropyrimidin-6-yl]iminomethyl]formamide?
N-[[2-amino-4-[2-[5-[(E)-1-chloroprop-1-enyl]-4-methyl-6-oxo-1-phenylpyrimidin-2-yl]pyrrolidin-1-yl]-5-methyl-1,4-dihydropyrimidin-6-yl]iminomethyl]formamide has a molecular weight of 509.01 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-amino-4-[2-[5-[(E)-1-chloroprop-1-enyl]-4-methyl-6-oxo-1-phenylpyrimidin-2-yl]pyrrolidin-1-yl]-5-methyl-1,4-dihydropyrimidin-6-yl]iminomethyl]formamide is sourced from PubChem (CID 154018675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).