1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N,N-bis(prop-2-enyl)benzimidazol-5-amine

C25H26N6 — CID 59924674

IUPAC1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N,N-bis(prop-2-enyl)benzimidazol-5-amine
SMILESC=CCN(CC=C)c1ccc2c(c1)ncn2-c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C25H26N6/c1-4-15-30(16-5-2)21-11-12-23-22(17-21)27-18-31(23)24-13-14-26-25(29-24)28-19(3)20-9-7-6-8-10-20/h4-14,17-19H,1-2,15-16H2,3H3,(H,26,28,29)/t19-/m0/s1
InChIKeyGERDTBCKXOBHLP-IBGZPJMESA-N
MW410.53 g/mol
LogP5.17
Rot. Bonds9

About 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N,N-bis(prop-2-enyl)benzimidazol-5-amine

1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N,N-bis(prop-2-enyl)benzimidazol-5-amine (PubChem CID 59924674) has the molecular formula C25H26N6 and a molecular weight of 410.53 g/mol. Its IUPAC name is 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N,N-bis(prop-2-enyl)benzimidazol-5-amine.

Molecular Properties

Compound Name1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N,N-bis(prop-2-enyl)benzimidazol-5-amine
PubChem CID59924674
Molecular FormulaC25H26N6
Molecular Weight410.53 g/mol
Exact Mass410.22
IUPAC Name1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N,N-bis(prop-2-enyl)benzimidazol-5-amine
SMILESC=CCN(CC=C)c1ccc2c(c1)ncn2-c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C25H26N6/c1-4-15-30(16-5-2)21-11-12-23-22(17-21)27-18-31(23)24-13-14-26-25(29-24)28-19(3)20-9-7-6-8-10-20/h4-14,17-19H,1-2,15-16H2,3H3,(H,26,28,29)/t19-/m0/s1
InChIKeyGERDTBCKXOBHLP-IBGZPJMESA-N
XLogP5.17
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.53
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 57469
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CID 46220502
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CID 1530
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CID 62275
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CID 65997
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CID 53462
CID 53462
CID 62274
CID 62274
CID 11256587
CID 11256587
CID 104739
CID 104739
CID 123618
CID 123618
CID 53262401
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CID 5164
CID 5164

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N,N-bis(prop-2-enyl)benzimidazol-5-amine?
The IUPAC name of 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N,N-bis(prop-2-enyl)benzimidazol-5-amine (CID 59924674) is 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N,N-bis(prop-2-enyl)benzimidazol-5-amine.
What is the SMILES notation for 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N,N-bis(prop-2-enyl)benzimidazol-5-amine?
The canonical SMILES for 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N,N-bis(prop-2-enyl)benzimidazol-5-amine is C=CCN(CC=C)c1ccc2c(c1)ncn2-c1ccnc(N[C@@H](C)c2ccccc2)n1.
What is the InChIKey of 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N,N-bis(prop-2-enyl)benzimidazol-5-amine?
The InChIKey is GERDTBCKXOBHLP-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26N6/c1-4-15-30(16-5-2)21-11-12-23-22(17-21)27-18-31(23)24-13-14-26-25(29-24)28-19(3)20-9-7-6-8-10-20/h4-14,17-19H,1-2,15-16H2,3H3,(H,26,28,29)/t19-/m0/s1.
What are the key properties of 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N,N-bis(prop-2-enyl)benzimidazol-5-amine?
1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N,N-bis(prop-2-enyl)benzimidazol-5-amine has a molecular weight of 410.53 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N,N-bis(prop-2-enyl)benzimidazol-5-amine is sourced from PubChem (CID 59924674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).