methyl-[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]cyanamide

C11H12N6 — CID 115266088

IUPACmethyl-[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]cyanamide
SMILESCN(C#N)c1cc(NCc2ccc[nH]2)ncn1
InChIInChI=1S/C11H12N6/c1-17(7-12)11-5-10(15-8-16-11)14-6-9-3-2-4-13-9/h2-5,8,13H,6H2,1H3,(H,14,15,16)
InChIKeyMNQFSRGYUJVXNV-UHFFFAOYSA-N
MW228.26 g/mol
LogP1.33
Rot. Bonds4

About methyl-[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]cyanamide

methyl-[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]cyanamide (PubChem CID 115266088) has the molecular formula C11H12N6 and a molecular weight of 228.26 g/mol. Its IUPAC name is methyl-[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]cyanamide.

Molecular Properties

Compound Namemethyl-[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]cyanamide
PubChem CID115266088
Molecular FormulaC11H12N6
Molecular Weight228.26 g/mol
Exact Mass228.11
IUPAC Namemethyl-[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]cyanamide
SMILESCN(C#N)c1cc(NCc2ccc[nH]2)ncn1
InChIInChI=1S/C11H12N6/c1-17(7-12)11-5-10(15-8-16-11)14-6-9-3-2-4-13-9/h2-5,8,13H,6H2,1H3,(H,14,15,16)
InChIKeyMNQFSRGYUJVXNV-UHFFFAOYSA-N
XLogP1.33
TPSA80.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[6-(2,2-dimethylpropylamino)pyrimidin-4-yl]-methylcyanamide
CID 115266078
4-N-(1-aminopropan-2-yl)-6-N-(1H-pyrrol-2-ylmethyl)pyrimidine-4,6-diamine
CID 115263775
4-[[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]amino]butan-2-one
CID 115265111
2-[[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]amino]propanoic acid
CID 115264329
6-N-benzyl-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 102080311
6-methyl-N-[2-(1H-pyrrol-2-yl)ethyl]pyrimidin-4-amine
CID 75483789
6-N-ethyl-4-N-[2-(1H-pyrrol-2-yl)ethyl]pyrimidine-4,6-diamine
CID 115265704
[6-(1-benzofuran-3-ylamino)pyrimidin-4-yl]-methylcyanamide
CID 115266030
2-[methyl-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]acetonitrile
CID 115266213
[6-(3-bromo-4-methoxyanilino)pyrimidin-4-yl]-methylcyanamide
CID 115266011
N-[6-(benzylamino)pyrimidin-4-yl]-N-methylnitrous amide
CID 102450371
2-[[6-[methyl(pyridin-4-yl)amino]pyrimidin-4-yl]amino]acetonitrile
CID 115264833

Frequently Asked Questions

What is the IUPAC name of methyl-[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]cyanamide?
The IUPAC name of methyl-[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]cyanamide (CID 115266088) is methyl-[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]cyanamide.
What is the SMILES notation for methyl-[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]cyanamide?
The canonical SMILES for methyl-[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]cyanamide is CN(C#N)c1cc(NCc2ccc[nH]2)ncn1.
What is the InChIKey of methyl-[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]cyanamide?
The InChIKey is MNQFSRGYUJVXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6/c1-17(7-12)11-5-10(15-8-16-11)14-6-9-3-2-4-13-9/h2-5,8,13H,6H2,1H3,(H,14,15,16).
What are the key properties of methyl-[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]cyanamide?
methyl-[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]cyanamide has a molecular weight of 228.26 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]cyanamide is sourced from PubChem (CID 115266088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).