(4,4,6-trimethyl-1H-pyrimidin-3-ium-2-yl)cyanamide

C8H13N4+ — CID 7167508

IUPAC(4,4,6-trimethyl-1H-pyrimidin-3-ium-2-yl)cyanamide
SMILESCC1=CC(C)(C)[NH+]=C(NC#N)N1
InChIInChI=1S/C8H12N4/c1-6-4-8(2,3)12-7(11-6)10-5-9/h4H,1-3H3,(H2,10,11,12)/p+1
InChIKeyVHUWVESVKCVTPS-UHFFFAOYSA-O
MW165.22 g/mol
LogP-1.22
Rot. Bonds

About (4,4,6-trimethyl-1H-pyrimidin-3-ium-2-yl)cyanamide

(4,4,6-trimethyl-1H-pyrimidin-3-ium-2-yl)cyanamide (PubChem CID 7167508) has the molecular formula C8H13N4+ and a molecular weight of 165.22 g/mol. Its IUPAC name is (4,4,6-trimethyl-1H-pyrimidin-3-ium-2-yl)cyanamide.

Molecular Properties

Compound Name(4,4,6-trimethyl-1H-pyrimidin-3-ium-2-yl)cyanamide
PubChem CID7167508
Molecular FormulaC8H13N4+
Molecular Weight165.22 g/mol
Exact Mass165.11
IUPAC Name(4,4,6-trimethyl-1H-pyrimidin-3-ium-2-yl)cyanamide
SMILESCC1=CC(C)(C)[NH+]=C(NC#N)N1
InChIInChI=1S/C8H12N4/c1-6-4-8(2,3)12-7(11-6)10-5-9/h4H,1-3H3,(H2,10,11,12)/p+1
InChIKeyVHUWVESVKCVTPS-UHFFFAOYSA-O
XLogP-1.22
TPSA61.82 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.22
LogP ≤ 5-1.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

(4,4,6-Trimethyl-1,4-dihydropyrimidin-2-yl)cyanamide
CID 667216
4,4,6-trimethyl-1H-pyrimidin-2-amine
CID 287218
2-Pyrimidinamine, 1,6-dihydro-N,N,4,6,6-pentamethyl-
CID 157034
4,6-dimethyl-1H-pyrimidine-2,4-diamine
CID 154451700
ethane;N-ethyl-4,4,6-trimethyl-1,3-dihydropyrimidin-2-imine
CID 167510563
4-ethyl-6-methyl-1H-pyrimidine-2,4-diamine
CID 175809532
4,4,6-trimethyl-1H-pyrimidin-3-ium-2-amine
CID 7341913
(4,4,6-trimethyl-1H-pyrimidin-2-yl)urea
CID 129933626
N,4,4,6-tetramethyl-1,3-dihydropyrimidin-2-imine
CID 137197589
N-ethyl-4,4,6-trimethyl-1,3-dihydropyrimidin-2-imine
CID 137197590

Frequently Asked Questions

What is the IUPAC name of (4,4,6-trimethyl-1H-pyrimidin-3-ium-2-yl)cyanamide?
The IUPAC name of (4,4,6-trimethyl-1H-pyrimidin-3-ium-2-yl)cyanamide (CID 7167508) is (4,4,6-trimethyl-1H-pyrimidin-3-ium-2-yl)cyanamide.
What is the SMILES notation for (4,4,6-trimethyl-1H-pyrimidin-3-ium-2-yl)cyanamide?
The canonical SMILES for (4,4,6-trimethyl-1H-pyrimidin-3-ium-2-yl)cyanamide is CC1=CC(C)(C)[NH+]=C(NC#N)N1.
What is the InChIKey of (4,4,6-trimethyl-1H-pyrimidin-3-ium-2-yl)cyanamide?
The InChIKey is VHUWVESVKCVTPS-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H12N4/c1-6-4-8(2,3)12-7(11-6)10-5-9/h4H,1-3H3,(H2,10,11,12)/p+1.
What are the key properties of (4,4,6-trimethyl-1H-pyrimidin-3-ium-2-yl)cyanamide?
(4,4,6-trimethyl-1H-pyrimidin-3-ium-2-yl)cyanamide has a molecular weight of 165.22 g/mol, XLogP of -1.22, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,6-trimethyl-1H-pyrimidin-3-ium-2-yl)cyanamide is sourced from PubChem (CID 7167508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).