4,6-dimethyl-N-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]pyrimidin-2-amine

C16H16N6 — CID 135654413

IUPAC4,6-dimethyl-N-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]pyrimidin-2-amine
SMILESCc1cc(C)nc(N/N=C/c2cn[nH]c2-c2ccccc2)n1
InChIInChI=1S/C16H16N6/c1-11-8-12(2)20-16(19-11)22-18-10-14-9-17-21-15(14)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,17,21)(H,19,20,22)/b18-10+
InChIKeyCSRIBYVDPVHTBM-VCHYOVAHSA-N
MW292.35 g/mol
LogP2.93
Rot. Bonds4

About 4,6-dimethyl-N-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]pyrimidin-2-amine

4,6-dimethyl-N-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]pyrimidin-2-amine (PubChem CID 135654413) has the molecular formula C16H16N6 and a molecular weight of 292.35 g/mol. Its IUPAC name is 4,6-dimethyl-N-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]pyrimidin-2-amine.

Molecular Properties

Compound Name4,6-dimethyl-N-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]pyrimidin-2-amine
PubChem CID135654413
Molecular FormulaC16H16N6
Molecular Weight292.35 g/mol
Exact Mass292.14
IUPAC Name4,6-dimethyl-N-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]pyrimidin-2-amine
SMILESCc1cc(C)nc(N/N=C/c2cn[nH]c2-c2ccccc2)n1
InChIInChI=1S/C16H16N6/c1-11-8-12(2)20-16(19-11)22-18-10-14-9-17-21-15(14)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,17,21)(H,19,20,22)/b18-10+
InChIKeyCSRIBYVDPVHTBM-VCHYOVAHSA-N
XLogP2.93
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-N-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]pyrimidin-2-amine?
The IUPAC name of 4,6-dimethyl-N-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]pyrimidin-2-amine (CID 135654413) is 4,6-dimethyl-N-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]pyrimidin-2-amine.
What is the SMILES notation for 4,6-dimethyl-N-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]pyrimidin-2-amine?
The canonical SMILES for 4,6-dimethyl-N-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]pyrimidin-2-amine is Cc1cc(C)nc(N/N=C/c2cn[nH]c2-c2ccccc2)n1.
What is the InChIKey of 4,6-dimethyl-N-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]pyrimidin-2-amine?
The InChIKey is CSRIBYVDPVHTBM-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H16N6/c1-11-8-12(2)20-16(19-11)22-18-10-14-9-17-21-15(14)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,17,21)(H,19,20,22)/b18-10+.
What are the key properties of 4,6-dimethyl-N-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]pyrimidin-2-amine?
4,6-dimethyl-N-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]pyrimidin-2-amine has a molecular weight of 292.35 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-N-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 135654413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).