N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(tetrazol-1-yl)benzamide

C18H18N10O — CID 122328399

IUPACN-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(tetrazol-1-yl)benzamide
SMILESCc1ccn(-c2cc(NCCNC(=O)c3cccc(-n4cnnn4)c3)ncn2)n1
InChIInChI=1S/C18H18N10O/c1-13-5-8-27(24-13)17-10-16(21-11-22-17)19-6-7-20-18(29)14-3-2-4-15(9-14)28-12-23-25-26-28/h2-5,8-12H,6-7H2,1H3,(H,20,29)(H,19,21,22)
InChIKeyJWNHTUVYNVNUJY-UHFFFAOYSA-N
MW390.41 g/mol
LogP0.79
Rot. Bonds7

About N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(tetrazol-1-yl)benzamide

N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(tetrazol-1-yl)benzamide (PubChem CID 122328399) has the molecular formula C18H18N10O and a molecular weight of 390.41 g/mol. Its IUPAC name is N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(tetrazol-1-yl)benzamide
PubChem CID122328399
Molecular FormulaC18H18N10O
Molecular Weight390.41 g/mol
Exact Mass390.17
IUPAC NameN-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(tetrazol-1-yl)benzamide
SMILESCc1ccn(-c2cc(NCCNC(=O)c3cccc(-n4cnnn4)c3)ncn2)n1
InChIInChI=1S/C18H18N10O/c1-13-5-8-27(24-13)17-10-16(21-11-22-17)19-6-7-20-18(29)14-3-2-4-15(9-14)28-12-23-25-26-28/h2-5,8-12H,6-7H2,1H3,(H,20,29)(H,19,21,22)
InChIKeyJWNHTUVYNVNUJY-UHFFFAOYSA-N
XLogP0.79
TPSA128.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 122328344
N-[2-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethylamino]-2-oxoethyl]benzamide
CID 122328197
4-(dimethylamino)-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 122328343
tert-butyl N-[2-[[3-(tetrazol-1-yl)benzoyl]amino]ethyl]carbamate
CID 51095808
1-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrazole-5-carboxamide
CID 122328299
3,4-dichloro-N-[2-[[3-(tetrazol-1-yl)benzoyl]amino]ethyl]benzamide
CID 34812905
N-(6-piperidin-1-ylpyrimidin-4-yl)-3-(tetrazol-1-yl)benzamide
CID 90544570
3-(3-methoxyphenyl)-1-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]pyrazole-5-carboxamide
CID 122328408
N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylbutanamide
CID 122328204
N-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-(trifluoromethyl)benzamide
CID 50947025
N-[2-(3-methylphenoxy)ethyl]-3-(tetrazol-1-yl)benzamide
CID 31916303
N-(3,3-diphenylpropyl)-3-(tetrazol-1-yl)benzamide
CID 26881046

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(tetrazol-1-yl)benzamide?
The IUPAC name of N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(tetrazol-1-yl)benzamide (CID 122328399) is N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(tetrazol-1-yl)benzamide.
What is the SMILES notation for N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(tetrazol-1-yl)benzamide?
The canonical SMILES for N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(tetrazol-1-yl)benzamide is Cc1ccn(-c2cc(NCCNC(=O)c3cccc(-n4cnnn4)c3)ncn2)n1.
What is the InChIKey of N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(tetrazol-1-yl)benzamide?
The InChIKey is JWNHTUVYNVNUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N10O/c1-13-5-8-27(24-13)17-10-16(21-11-22-17)19-6-7-20-18(29)14-3-2-4-15(9-14)28-12-23-25-26-28/h2-5,8-12H,6-7H2,1H3,(H,20,29)(H,19,21,22).
What are the key properties of N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(tetrazol-1-yl)benzamide?
N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(tetrazol-1-yl)benzamide has a molecular weight of 390.41 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 122328399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).