2-nitroso-4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]aniline

C17H16N6O — CID 167006725

IUPAC2-nitroso-4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]aniline
SMILESNc1ccc(-c2nc3ccc(C4=NCCCN4)cc3[nH]2)cc1N=O
InChIInChI=1S/C17H16N6O/c18-12-4-2-11(8-14(12)23-24)17-21-13-5-3-10(9-15(13)22-17)16-19-6-1-7-20-16/h2-5,8-9H,1,6-7,18H2,(H,19,20)(H,21,22)
InChIKeySRECBXKBGQVTCW-UHFFFAOYSA-N
MW320.36 g/mol
LogP2.95
Rot. Bonds3

About 2-nitroso-4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]aniline

2-nitroso-4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]aniline (PubChem CID 167006725) has the molecular formula C17H16N6O and a molecular weight of 320.36 g/mol. Its IUPAC name is 2-nitroso-4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]aniline.

Molecular Properties

Compound Name2-nitroso-4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]aniline
PubChem CID167006725
Molecular FormulaC17H16N6O
Molecular Weight320.36 g/mol
Exact Mass320.14
IUPAC Name2-nitroso-4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]aniline
SMILESNc1ccc(-c2nc3ccc(C4=NCCCN4)cc3[nH]2)cc1N=O
InChIInChI=1S/C17H16N6O/c18-12-4-2-11(8-14(12)23-24)17-21-13-5-3-10(9-15(13)22-17)16-19-6-1-7-20-16/h2-5,8-9H,1,6-7,18H2,(H,19,20)(H,21,22)
InChIKeySRECBXKBGQVTCW-UHFFFAOYSA-N
XLogP2.95
TPSA108.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine;hydrochloride
CID 164713900
3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]benzoic acid
CID 4915600
2,6-bis[6-(4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-yl]-1H-indol-3-amine;hydrochloride
CID 54599643
6-(4,5-dihydro-1H-imidazol-2-yl)-2-[2-(4,5-dihydro-1H-imidazol-2-yl)-1H-indol-6-yl]-1H-benzimidazole;hydrochloride
CID 54607896
4-chloro-3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]chromen-2-one;hydrochloride
CID 171348051
4-[6-(1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine
CID 59071986
6-(4,5-dihydro-1H-imidazol-2-yl)-2-[[6-(4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-yl]-difluoromethyl]-1H-benzimidazole
CID 54187477
3-[6-[2-(3-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline
CID 4644404
2-(1,4,5,6-tetrahydropyrimidin-2-yl)-6-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]-1H-indole
CID 89496041
2-[4-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]phenyl]-3H-benzimidazol-5-amine
CID 3091495
4-[5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3H-indol-2-yl]benzene-1,2-diamine
CID 165025013
2-(4-amino-3-methoxyphenyl)-3H-benzimidazole-5-carbaldehyde
CID 84756504

Frequently Asked Questions

What is the IUPAC name of 2-nitroso-4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]aniline?
The IUPAC name of 2-nitroso-4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]aniline (CID 167006725) is 2-nitroso-4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]aniline.
What is the SMILES notation for 2-nitroso-4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]aniline?
The canonical SMILES for 2-nitroso-4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]aniline is Nc1ccc(-c2nc3ccc(C4=NCCCN4)cc3[nH]2)cc1N=O.
What is the InChIKey of 2-nitroso-4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]aniline?
The InChIKey is SRECBXKBGQVTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O/c18-12-4-2-11(8-14(12)23-24)17-21-13-5-3-10(9-15(13)22-17)16-19-6-1-7-20-16/h2-5,8-9H,1,6-7,18H2,(H,19,20)(H,21,22).
What are the key properties of 2-nitroso-4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]aniline?
2-nitroso-4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]aniline has a molecular weight of 320.36 g/mol, XLogP of 2.95, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitroso-4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]aniline is sourced from PubChem (CID 167006725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).