4-N-ethenyl-4-N-[2-methyl-5-(prop-2-enylamino)phenyl]-2-N-[(1S)-1-phenylethyl]pyrimidine-2,4-diamine

C24H27N5 — CID 142035794

IUPAC4-N-ethenyl-4-N-[2-methyl-5-(prop-2-enylamino)phenyl]-2-N-[(1S)-1-phenylethyl]pyrimidine-2,4-diamine
SMILESC=CCNc1ccc(C)c(N(C=C)c2ccnc(N[C@@H](C)c3ccccc3)n2)c1
InChIInChI=1S/C24H27N5/c1-5-15-25-21-13-12-18(3)22(17-21)29(6-2)23-14-16-26-24(28-23)27-19(4)20-10-8-7-9-11-20/h5-14,16-17,19,25H,1-2,15H2,3-4H3,(H,26,27,28)/t19-/m0/s1
InChIKeyFCCAWHNFKJEVIE-IBGZPJMESA-N
MW385.52 g/mol
LogP5.84
Rot. Bonds9

About 4-N-ethenyl-4-N-[2-methyl-5-(prop-2-enylamino)phenyl]-2-N-[(1S)-1-phenylethyl]pyrimidine-2,4-diamine

4-N-ethenyl-4-N-[2-methyl-5-(prop-2-enylamino)phenyl]-2-N-[(1S)-1-phenylethyl]pyrimidine-2,4-diamine (PubChem CID 142035794) has the molecular formula C24H27N5 and a molecular weight of 385.52 g/mol. Its IUPAC name is 4-N-ethenyl-4-N-[2-methyl-5-(prop-2-enylamino)phenyl]-2-N-[(1S)-1-phenylethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethenyl-4-N-[2-methyl-5-(prop-2-enylamino)phenyl]-2-N-[(1S)-1-phenylethyl]pyrimidine-2,4-diamine
PubChem CID142035794
Molecular FormulaC24H27N5
Molecular Weight385.52 g/mol
Exact Mass385.23
IUPAC Name4-N-ethenyl-4-N-[2-methyl-5-(prop-2-enylamino)phenyl]-2-N-[(1S)-1-phenylethyl]pyrimidine-2,4-diamine
SMILESC=CCNc1ccc(C)c(N(C=C)c2ccnc(N[C@@H](C)c3ccccc3)n2)c1
InChIInChI=1S/C24H27N5/c1-5-15-25-21-13-12-18(3)22(17-21)29(6-2)23-14-16-26-24(28-23)27-19(4)20-10-8-7-9-11-20/h5-14,16-17,19,25H,1-2,15H2,3-4H3,(H,26,27,28)/t19-/m0/s1
InChIKeyFCCAWHNFKJEVIE-IBGZPJMESA-N
XLogP5.84
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.52
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-ethenyl-4-N-[2-methyl-5-(prop-2-enylamino)phenyl]-2-N-[(1S)-1-phenylethyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-ethenyl-4-N-[2-methyl-5-(prop-2-enylamino)phenyl]-2-N-[(1S)-1-phenylethyl]pyrimidine-2,4-diamine (CID 142035794) is 4-N-ethenyl-4-N-[2-methyl-5-(prop-2-enylamino)phenyl]-2-N-[(1S)-1-phenylethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-ethenyl-4-N-[2-methyl-5-(prop-2-enylamino)phenyl]-2-N-[(1S)-1-phenylethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-ethenyl-4-N-[2-methyl-5-(prop-2-enylamino)phenyl]-2-N-[(1S)-1-phenylethyl]pyrimidine-2,4-diamine is C=CCNc1ccc(C)c(N(C=C)c2ccnc(N[C@@H](C)c3ccccc3)n2)c1.
What is the InChIKey of 4-N-ethenyl-4-N-[2-methyl-5-(prop-2-enylamino)phenyl]-2-N-[(1S)-1-phenylethyl]pyrimidine-2,4-diamine?
The InChIKey is FCCAWHNFKJEVIE-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27N5/c1-5-15-25-21-13-12-18(3)22(17-21)29(6-2)23-14-16-26-24(28-23)27-19(4)20-10-8-7-9-11-20/h5-14,16-17,19,25H,1-2,15H2,3-4H3,(H,26,27,28)/t19-/m0/s1.
What are the key properties of 4-N-ethenyl-4-N-[2-methyl-5-(prop-2-enylamino)phenyl]-2-N-[(1S)-1-phenylethyl]pyrimidine-2,4-diamine?
4-N-ethenyl-4-N-[2-methyl-5-(prop-2-enylamino)phenyl]-2-N-[(1S)-1-phenylethyl]pyrimidine-2,4-diamine has a molecular weight of 385.52 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethenyl-4-N-[2-methyl-5-(prop-2-enylamino)phenyl]-2-N-[(1S)-1-phenylethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 142035794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).