(2E)-1-methanidyl-2-(1-methylidenepyrimidin-1-ium-2-ylidene)pyrimidine

C10H10N4 — CID 22081154

IUPAC(2E)-1-methanidyl-2-(1-methylidenepyrimidin-1-ium-2-ylidene)pyrimidine
SMILESC=[n+]1cccn/c1=C1\N=CC=CN1[CH2-]
InChIInChI=1S/C10H10N4/c1-13-7-3-5-11-9(13)10-12-6-4-8-14(10)2/h3-8H,1-2H2/b10-9-
InChIKeyHUAOKKREBOWSRF-KTKRTIGZSA-N
MW186.22 g/mol
LogP-0.23
Rot. Bonds

About (2E)-1-methanidyl-2-(1-methylidenepyrimidin-1-ium-2-ylidene)pyrimidine

(2E)-1-methanidyl-2-(1-methylidenepyrimidin-1-ium-2-ylidene)pyrimidine (PubChem CID 22081154) has the molecular formula C10H10N4 and a molecular weight of 186.22 g/mol. Its IUPAC name is (2E)-1-methanidyl-2-(1-methylidenepyrimidin-1-ium-2-ylidene)pyrimidine.

Molecular Properties

Compound Name(2E)-1-methanidyl-2-(1-methylidenepyrimidin-1-ium-2-ylidene)pyrimidine
PubChem CID22081154
Molecular FormulaC10H10N4
Molecular Weight186.22 g/mol
Exact Mass186.09
IUPAC Name(2E)-1-methanidyl-2-(1-methylidenepyrimidin-1-ium-2-ylidene)pyrimidine
SMILESC=[n+]1cccn/c1=C1\N=CC=CN1[CH2-]
InChIInChI=1S/C10H10N4/c1-13-7-3-5-11-9(13)10-12-6-4-8-14(10)2/h3-8H,1-2H2/b10-9-
InChIKeyHUAOKKREBOWSRF-KTKRTIGZSA-N
XLogP-0.23
TPSA34.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.22
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-Methylpyrimidine
CID 18974088
N,S-dimethyl-dihydropyrimidine
CID 22604951
3-Cyanopyrimidine
CID 23287905
n-Vinylpyrimidine
CID 23364352
1-Allylpyrimidine
CID 70006606
Pyrimido[1,2-c]pyrimidin-7-ium
CID 91144617
N-(aminomethyl)pyrimidine
CID 129708235
methylendi-2(1H)-pyrimidinthion
CID 129646983
1-iodo-2H-pyrimidine
CID 17923341
1-(2H-pyrimidin-1-yl)-2H-pyrimidine
CID 21988478
1-ethyl-2H-pyrimidine
CID 22646239
1,3-dimethyl-2H-pyrimidin-3-ium
CID 23148567

Frequently Asked Questions

What is the IUPAC name of (2E)-1-methanidyl-2-(1-methylidenepyrimidin-1-ium-2-ylidene)pyrimidine?
The IUPAC name of (2E)-1-methanidyl-2-(1-methylidenepyrimidin-1-ium-2-ylidene)pyrimidine (CID 22081154) is (2E)-1-methanidyl-2-(1-methylidenepyrimidin-1-ium-2-ylidene)pyrimidine.
What is the SMILES notation for (2E)-1-methanidyl-2-(1-methylidenepyrimidin-1-ium-2-ylidene)pyrimidine?
The canonical SMILES for (2E)-1-methanidyl-2-(1-methylidenepyrimidin-1-ium-2-ylidene)pyrimidine is C=[n+]1cccn/c1=C1\N=CC=CN1[CH2-].
What is the InChIKey of (2E)-1-methanidyl-2-(1-methylidenepyrimidin-1-ium-2-ylidene)pyrimidine?
The InChIKey is HUAOKKREBOWSRF-KTKRTIGZSA-N. The full InChI is InChI=1S/C10H10N4/c1-13-7-3-5-11-9(13)10-12-6-4-8-14(10)2/h3-8H,1-2H2/b10-9-.
What are the key properties of (2E)-1-methanidyl-2-(1-methylidenepyrimidin-1-ium-2-ylidene)pyrimidine?
(2E)-1-methanidyl-2-(1-methylidenepyrimidin-1-ium-2-ylidene)pyrimidine has a molecular weight of 186.22 g/mol, XLogP of -0.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-methanidyl-2-(1-methylidenepyrimidin-1-ium-2-ylidene)pyrimidine is sourced from PubChem (CID 22081154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).