N-(4-imino-6-methoxy-3-methylidenecyclohexa-1,5-dien-1-yl)pyrimidine-5-carboxamide

C13H12N4O2 — CID 155449530

IUPACN-(4-imino-6-methoxy-3-methylidenecyclohexa-1,5-dien-1-yl)pyrimidine-5-carboxamide
SMILES[H]/N=C1\C=C(OC)C(NC(=O)c2cncnc2)=CC1=C
InChIInChI=1S/C13H12N4O2/c1-8-3-11(12(19-2)4-10(8)14)17-13(18)9-5-15-7-16-6-9/h3-7,14H,1H2,2H3,(H,17,18)/b14-10+
InChIKeyVMOADYKXXSNICR-GXDHUFHOSA-N
MW256.26 g/mol
LogP1.21
Rot. Bonds3

About N-(4-imino-6-methoxy-3-methylidenecyclohexa-1,5-dien-1-yl)pyrimidine-5-carboxamide

N-(4-imino-6-methoxy-3-methylidenecyclohexa-1,5-dien-1-yl)pyrimidine-5-carboxamide (PubChem CID 155449530) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is N-(4-imino-6-methoxy-3-methylidenecyclohexa-1,5-dien-1-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-imino-6-methoxy-3-methylidenecyclohexa-1,5-dien-1-yl)pyrimidine-5-carboxamide
PubChem CID155449530
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC NameN-(4-imino-6-methoxy-3-methylidenecyclohexa-1,5-dien-1-yl)pyrimidine-5-carboxamide
SMILES[H]/N=C1\C=C(OC)C(NC(=O)c2cncnc2)=CC1=C
InChIInChI=1S/C13H12N4O2/c1-8-3-11(12(19-2)4-10(8)14)17-13(18)9-5-15-7-16-6-9/h3-7,14H,1H2,2H3,(H,17,18)/b14-10+
InChIKeyVMOADYKXXSNICR-GXDHUFHOSA-N
XLogP1.21
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-(pyrimidine-5-carbonylamino)benzoate
CID 104625950
N-(2-amino-4-methoxyphenyl)pyrimidine-5-carboxamide
CID 102921224
N-(3,5-dimethylphenyl)pyrimidine-5-carboxamide
CID 83408824
N-(4-acetylphenyl)pyrimidine-5-carboxamide
CID 110466848
N-methylpyrimidine-5-carboxamide
CID 23534458
N-[4-(aminomethyl)-1-methylpyrazol-3-yl]pyrimidine-5-carboxamide
CID 102921219
N-(4-ethyl-1H-pyrazol-5-yl)pyrimidine-5-carboxamide
CID 104629328
methyl 2-iodo-3-(pyrimidine-5-carbonylamino)propanoate
CID 103493215
N'-ethylpyrimidine-5-carbohydrazide
CID 140545121
N-[(2-methoxyphenyl)methyl]pyrimidine-5-carboxamide
CID 110466860
N-[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]pyrimidine-5-carboxamide
CID 102922503
N-(trideuteriomethyl)pyrimidine-5-carboxamide
CID 168931519

Frequently Asked Questions

What is the IUPAC name of N-(4-imino-6-methoxy-3-methylidenecyclohexa-1,5-dien-1-yl)pyrimidine-5-carboxamide?
The IUPAC name of N-(4-imino-6-methoxy-3-methylidenecyclohexa-1,5-dien-1-yl)pyrimidine-5-carboxamide (CID 155449530) is N-(4-imino-6-methoxy-3-methylidenecyclohexa-1,5-dien-1-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-imino-6-methoxy-3-methylidenecyclohexa-1,5-dien-1-yl)pyrimidine-5-carboxamide?
The canonical SMILES for N-(4-imino-6-methoxy-3-methylidenecyclohexa-1,5-dien-1-yl)pyrimidine-5-carboxamide is [H]/N=C1\C=C(OC)C(NC(=O)c2cncnc2)=CC1=C.
What is the InChIKey of N-(4-imino-6-methoxy-3-methylidenecyclohexa-1,5-dien-1-yl)pyrimidine-5-carboxamide?
The InChIKey is VMOADYKXXSNICR-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-8-3-11(12(19-2)4-10(8)14)17-13(18)9-5-15-7-16-6-9/h3-7,14H,1H2,2H3,(H,17,18)/b14-10+.
What are the key properties of N-(4-imino-6-methoxy-3-methylidenecyclohexa-1,5-dien-1-yl)pyrimidine-5-carboxamide?
N-(4-imino-6-methoxy-3-methylidenecyclohexa-1,5-dien-1-yl)pyrimidine-5-carboxamide has a molecular weight of 256.26 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-imino-6-methoxy-3-methylidenecyclohexa-1,5-dien-1-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 155449530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).