6-[1-[(1S)-2-azido-1-phenylethyl]pyrazol-4-yl]-5-(4-chlorophenyl)pyrimidin-4-amine

C21H17ClN8 — CID 175541583

IUPAC6-[1-[(1S)-2-azido-1-phenylethyl]pyrazol-4-yl]-5-(4-chlorophenyl)pyrimidin-4-amine
SMILES[N-]=[N+]=NC[C@H](c1ccccc1)n1cc(-c2ncnc(N)c2-c2ccc(Cl)cc2)cn1
InChIInChI=1S/C21H17ClN8/c22-17-8-6-15(7-9-17)19-20(25-13-26-21(19)23)16-10-28-30(12-16)18(11-27-29-24)14-4-2-1-3-5-14/h1-10,12-13,18H,11H2,(H2,23,25,26)/t18-/m1/s1
InChIKeyLDPORVPVVQXZEZ-GOSISDBHSA-N
MW416.88 g/mol
LogP5.14
Rot. Bonds6

About 6-[1-[(1S)-2-azido-1-phenylethyl]pyrazol-4-yl]-5-(4-chlorophenyl)pyrimidin-4-amine

6-[1-[(1S)-2-azido-1-phenylethyl]pyrazol-4-yl]-5-(4-chlorophenyl)pyrimidin-4-amine (PubChem CID 175541583) has the molecular formula C21H17ClN8 and a molecular weight of 416.88 g/mol. Its IUPAC name is 6-[1-[(1S)-2-azido-1-phenylethyl]pyrazol-4-yl]-5-(4-chlorophenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[1-[(1S)-2-azido-1-phenylethyl]pyrazol-4-yl]-5-(4-chlorophenyl)pyrimidin-4-amine
PubChem CID175541583
Molecular FormulaC21H17ClN8
Molecular Weight416.88 g/mol
Exact Mass416.13
IUPAC Name6-[1-[(1S)-2-azido-1-phenylethyl]pyrazol-4-yl]-5-(4-chlorophenyl)pyrimidin-4-amine
SMILES[N-]=[N+]=NC[C@H](c1ccccc1)n1cc(-c2ncnc(N)c2-c2ccc(Cl)cc2)cn1
InChIInChI=1S/C21H17ClN8/c22-17-8-6-15(7-9-17)19-20(25-13-26-21(19)23)16-10-28-30(12-16)18(11-27-29-24)14-4-2-1-3-5-14/h1-10,12-13,18H,11H2,(H2,23,25,26)/t18-/m1/s1
InChIKeyLDPORVPVVQXZEZ-GOSISDBHSA-N
XLogP5.14
TPSA118.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.88
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[(1S)-2-azido-1-phenylethyl]pyrazol-4-yl]-5-(4-chlorophenyl)pyrimidin-4-amine?
The IUPAC name of 6-[1-[(1S)-2-azido-1-phenylethyl]pyrazol-4-yl]-5-(4-chlorophenyl)pyrimidin-4-amine (CID 175541583) is 6-[1-[(1S)-2-azido-1-phenylethyl]pyrazol-4-yl]-5-(4-chlorophenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-[1-[(1S)-2-azido-1-phenylethyl]pyrazol-4-yl]-5-(4-chlorophenyl)pyrimidin-4-amine?
The canonical SMILES for 6-[1-[(1S)-2-azido-1-phenylethyl]pyrazol-4-yl]-5-(4-chlorophenyl)pyrimidin-4-amine is [N-]=[N+]=NC[C@H](c1ccccc1)n1cc(-c2ncnc(N)c2-c2ccc(Cl)cc2)cn1.
What is the InChIKey of 6-[1-[(1S)-2-azido-1-phenylethyl]pyrazol-4-yl]-5-(4-chlorophenyl)pyrimidin-4-amine?
The InChIKey is LDPORVPVVQXZEZ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H17ClN8/c22-17-8-6-15(7-9-17)19-20(25-13-26-21(19)23)16-10-28-30(12-16)18(11-27-29-24)14-4-2-1-3-5-14/h1-10,12-13,18H,11H2,(H2,23,25,26)/t18-/m1/s1.
What are the key properties of 6-[1-[(1S)-2-azido-1-phenylethyl]pyrazol-4-yl]-5-(4-chlorophenyl)pyrimidin-4-amine?
6-[1-[(1S)-2-azido-1-phenylethyl]pyrazol-4-yl]-5-(4-chlorophenyl)pyrimidin-4-amine has a molecular weight of 416.88 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(1S)-2-azido-1-phenylethyl]pyrazol-4-yl]-5-(4-chlorophenyl)pyrimidin-4-amine is sourced from PubChem (CID 175541583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).