(3R)-N'-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-3,4-dihydropyrazole-2-carboximidamide

C16H18N6 — CID 41001713

IUPAC(3R)-N'-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCc1cc(C)nc(N=C(N)N2N=CC[C@@H]2c2ccccc2)n1
InChIInChI=1S/C16H18N6/c1-11-10-12(2)20-16(19-11)21-15(17)22-14(8-9-18-22)13-6-4-3-5-7-13/h3-7,9-10,14H,8H2,1-2H3,(H2,17,19,20,21)/t14-/m1/s1
InChIKeyYPORFSMUOOITPH-CQSZACIVSA-N
MW294.36 g/mol
LogP2.47
Rot. Bonds2

About (3R)-N'-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-3,4-dihydropyrazole-2-carboximidamide

(3R)-N'-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 41001713) has the molecular formula C16H18N6 and a molecular weight of 294.36 g/mol. Its IUPAC name is (3R)-N'-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name(3R)-N'-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID41001713
Molecular FormulaC16H18N6
Molecular Weight294.36 g/mol
Exact Mass294.16
IUPAC Name(3R)-N'-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCc1cc(C)nc(N=C(N)N2N=CC[C@@H]2c2ccccc2)n1
InChIInChI=1S/C16H18N6/c1-11-10-12(2)20-16(19-11)21-15(17)22-14(8-9-18-22)13-6-4-3-5-7-13/h3-7,9-10,14H,8H2,1-2H3,(H2,17,19,20,21)/t14-/m1/s1
InChIKeyYPORFSMUOOITPH-CQSZACIVSA-N
XLogP2.47
TPSA79.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-N'-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of (3R)-N'-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-3,4-dihydropyrazole-2-carboximidamide (CID 41001713) is (3R)-N'-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for (3R)-N'-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for (3R)-N'-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-3,4-dihydropyrazole-2-carboximidamide is Cc1cc(C)nc(N=C(N)N2N=CC[C@@H]2c2ccccc2)n1.
What is the InChIKey of (3R)-N'-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is YPORFSMUOOITPH-CQSZACIVSA-N. The full InChI is InChI=1S/C16H18N6/c1-11-10-12(2)20-16(19-11)21-15(17)22-14(8-9-18-22)13-6-4-3-5-7-13/h3-7,9-10,14H,8H2,1-2H3,(H2,17,19,20,21)/t14-/m1/s1.
What are the key properties of (3R)-N'-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-3,4-dihydropyrazole-2-carboximidamide?
(3R)-N'-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 294.36 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 41001713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).