N-[6-(benzylamino)pyrimidin-4-yl]-N-methylnitrous amide

C12H13N5O — CID 102450371

IUPACN-[6-(benzylamino)pyrimidin-4-yl]-N-methylnitrous amide
SMILESCN(N=O)c1cc(NCc2ccccc2)ncn1
InChIInChI=1S/C12H13N5O/c1-17(16-18)12-7-11(14-9-15-12)13-8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H,13,14,15)
InChIKeyIIOBAAMOJYWMKE-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.21
Rot. Bonds5

About N-[6-(benzylamino)pyrimidin-4-yl]-N-methylnitrous amide

N-[6-(benzylamino)pyrimidin-4-yl]-N-methylnitrous amide (PubChem CID 102450371) has the molecular formula C12H13N5O and a molecular weight of 243.27 g/mol. Its IUPAC name is N-[6-(benzylamino)pyrimidin-4-yl]-N-methylnitrous amide.

Molecular Properties

Compound NameN-[6-(benzylamino)pyrimidin-4-yl]-N-methylnitrous amide
PubChem CID102450371
Molecular FormulaC12H13N5O
Molecular Weight243.27 g/mol
Exact Mass243.11
IUPAC NameN-[6-(benzylamino)pyrimidin-4-yl]-N-methylnitrous amide
SMILESCN(N=O)c1cc(NCc2ccccc2)ncn1
InChIInChI=1S/C12H13N5O/c1-17(16-18)12-7-11(14-9-15-12)13-8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H,13,14,15)
InChIKeyIIOBAAMOJYWMKE-UHFFFAOYSA-N
XLogP2.21
TPSA70.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-N-benzyl-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 102080311
4-N-methyl-4-N-phenyl-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
CID 112860925
4-N-benzylpyrimidine-4,6-diamine
CID 3031503
4-N-benzyl-4-N-ethyl-6-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine
CID 112859705
4-N-ethyl-6-N-[(4-methylphenyl)methyl]-4-N-phenylpyrimidine-4,6-diamine
CID 112859221
4-N-ethyl-4-N-phenyl-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 112860780
6-N-benzyl-4-N-(2,6-dimethylphenyl)pyrimidine-4,6-diamine
CID 112858793
6-N-benzyl-4-N-(2,5-dimethylphenyl)pyrimidine-4,6-diamine
CID 112858790
4-N-benzyl-4-N-propan-2-yl-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 112860753
N-benzyl-N-methyl-6-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109347263
benzyl 2-[[6-(dimethylamino)pyrimidin-4-yl]amino]acetate
CID 122282164
6-N-benzyl-4-N,4-N-dimethyl-5-nitrosopyrimidine-4,6-diamine
CID 24880508

Frequently Asked Questions

What is the IUPAC name of N-[6-(benzylamino)pyrimidin-4-yl]-N-methylnitrous amide?
The IUPAC name of N-[6-(benzylamino)pyrimidin-4-yl]-N-methylnitrous amide (CID 102450371) is N-[6-(benzylamino)pyrimidin-4-yl]-N-methylnitrous amide.
What is the SMILES notation for N-[6-(benzylamino)pyrimidin-4-yl]-N-methylnitrous amide?
The canonical SMILES for N-[6-(benzylamino)pyrimidin-4-yl]-N-methylnitrous amide is CN(N=O)c1cc(NCc2ccccc2)ncn1.
What is the InChIKey of N-[6-(benzylamino)pyrimidin-4-yl]-N-methylnitrous amide?
The InChIKey is IIOBAAMOJYWMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O/c1-17(16-18)12-7-11(14-9-15-12)13-8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H,13,14,15).
What are the key properties of N-[6-(benzylamino)pyrimidin-4-yl]-N-methylnitrous amide?
N-[6-(benzylamino)pyrimidin-4-yl]-N-methylnitrous amide has a molecular weight of 243.27 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(benzylamino)pyrimidin-4-yl]-N-methylnitrous amide is sourced from PubChem (CID 102450371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).