[6-(2,2-dimethylpropylamino)pyrimidin-4-yl]-methylcyanamide

C11H17N5 — CID 115266078

IUPAC[6-(2,2-dimethylpropylamino)pyrimidin-4-yl]-methylcyanamide
SMILESCN(C#N)c1cc(NCC(C)(C)C)ncn1
InChIInChI=1S/C11H17N5/c1-11(2,3)6-13-9-5-10(15-8-14-9)16(4)7-12/h5,8H,6H2,1-4H3,(H,13,14,15)
InChIKeyPKQWAUCPTSKLRV-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.85
Rot. Bonds3

About [6-(2,2-dimethylpropylamino)pyrimidin-4-yl]-methylcyanamide

[6-(2,2-dimethylpropylamino)pyrimidin-4-yl]-methylcyanamide (PubChem CID 115266078) has the molecular formula C11H17N5 and a molecular weight of 219.29 g/mol. Its IUPAC name is [6-(2,2-dimethylpropylamino)pyrimidin-4-yl]-methylcyanamide.

Molecular Properties

Compound Name[6-(2,2-dimethylpropylamino)pyrimidin-4-yl]-methylcyanamide
PubChem CID115266078
Molecular FormulaC11H17N5
Molecular Weight219.29 g/mol
Exact Mass219.15
IUPAC Name[6-(2,2-dimethylpropylamino)pyrimidin-4-yl]-methylcyanamide
SMILESCN(C#N)c1cc(NCC(C)(C)C)ncn1
InChIInChI=1S/C11H17N5/c1-11(2,3)6-13-9-5-10(15-8-14-9)16(4)7-12/h5,8H,6H2,1-4H3,(H,13,14,15)
InChIKeyPKQWAUCPTSKLRV-UHFFFAOYSA-N
XLogP1.85
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Analyze [6-(2,2-dimethylpropylamino)pyrimidin-4-yl]-methylcyanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl-[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]cyanamide
CID 115266088
4-N-(1-aminopropan-2-yl)-6-N-(2,2-dimethylpropyl)-4-N-methylpyrimidine-4,6-diamine
CID 115265922
6-N-(2-amino-2-methylpropyl)-4-N-methyl-4-N-pentylpyrimidine-4,6-diamine
CID 115263934
2-[cyanomethyl-[6-(ethylamino)pyrimidin-4-yl]amino]acetonitrile
CID 80753559
2-[[6-[cyclobutyl(methyl)amino]pyrimidin-4-yl]amino]acetonitrile
CID 115264844
[6-(3-bromo-4-methoxyanilino)pyrimidin-4-yl]-methylcyanamide
CID 115266011
[6-(1-benzofuran-3-ylamino)pyrimidin-4-yl]-methylcyanamide
CID 115266030
3-[[6-(ethylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile
CID 80811502
2-[[6-[methyl(pyridin-4-yl)amino]pyrimidin-4-yl]amino]acetonitrile
CID 115264833
4-N-(3,3-dimethylbutyl)-4-N-methyl-6-N-propan-2-ylpyrimidine-4,6-diamine
CID 115265860
6-(2,2,2-trifluoroethylamino)pyrimidine-4-carbonitrile
CID 130551187
2-[[6-[cyclopentylmethyl(methyl)amino]pyrimidin-4-yl]amino]acetonitrile
CID 115264894

Frequently Asked Questions

What is the IUPAC name of [6-(2,2-dimethylpropylamino)pyrimidin-4-yl]-methylcyanamide?
The IUPAC name of [6-(2,2-dimethylpropylamino)pyrimidin-4-yl]-methylcyanamide (CID 115266078) is [6-(2,2-dimethylpropylamino)pyrimidin-4-yl]-methylcyanamide.
What is the SMILES notation for [6-(2,2-dimethylpropylamino)pyrimidin-4-yl]-methylcyanamide?
The canonical SMILES for [6-(2,2-dimethylpropylamino)pyrimidin-4-yl]-methylcyanamide is CN(C#N)c1cc(NCC(C)(C)C)ncn1.
What is the InChIKey of [6-(2,2-dimethylpropylamino)pyrimidin-4-yl]-methylcyanamide?
The InChIKey is PKQWAUCPTSKLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5/c1-11(2,3)6-13-9-5-10(15-8-14-9)16(4)7-12/h5,8H,6H2,1-4H3,(H,13,14,15).
What are the key properties of [6-(2,2-dimethylpropylamino)pyrimidin-4-yl]-methylcyanamide?
[6-(2,2-dimethylpropylamino)pyrimidin-4-yl]-methylcyanamide has a molecular weight of 219.29 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,2-dimethylpropylamino)pyrimidin-4-yl]-methylcyanamide is sourced from PubChem (CID 115266078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).