[6-[methyl(oxan-4-ylmethyl)amino]pyrimidin-4-yl]cyanamide

C12H17N5O — CID 115264692

IUPAC[6-[methyl(oxan-4-ylmethyl)amino]pyrimidin-4-yl]cyanamide
SMILESCN(CC1CCOCC1)c1cc(NC#N)ncn1
InChIInChI=1S/C12H17N5O/c1-17(7-10-2-4-18-5-3-10)12-6-11(14-8-13)15-9-16-12/h6,9-10H,2-5,7H2,1H3,(H,14,15,16)
InChIKeyOUASFIFFMDLDHJ-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.23
Rot. Bonds4

About [6-[methyl(oxan-4-ylmethyl)amino]pyrimidin-4-yl]cyanamide

[6-[methyl(oxan-4-ylmethyl)amino]pyrimidin-4-yl]cyanamide (PubChem CID 115264692) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is [6-[methyl(oxan-4-ylmethyl)amino]pyrimidin-4-yl]cyanamide.

Molecular Properties

Compound Name[6-[methyl(oxan-4-ylmethyl)amino]pyrimidin-4-yl]cyanamide
PubChem CID115264692
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name[6-[methyl(oxan-4-ylmethyl)amino]pyrimidin-4-yl]cyanamide
SMILESCN(CC1CCOCC1)c1cc(NC#N)ncn1
InChIInChI=1S/C12H17N5O/c1-17(7-10-2-4-18-5-3-10)12-6-11(14-8-13)15-9-16-12/h6,9-10H,2-5,7H2,1H3,(H,14,15,16)
InChIKeyOUASFIFFMDLDHJ-UHFFFAOYSA-N
XLogP1.23
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-N,6-N-dimethyl-4-N-[2-(oxan-4-yl)ethyl]pyrimidine-4,6-diamine
CID 115265595
2-[[6-[cyclopentylmethyl(methyl)amino]pyrimidin-4-yl]amino]acetonitrile
CID 115264894
4-N,6-N-dimethyl-4-N,6-N-bis[[(3S)-oxolan-3-yl]methyl]pyrimidine-4,6-diamine
CID 99703962
4-N-(cyclobutylmethyl)-4-N,6-N-dimethylpyrimidine-4,6-diamine
CID 80825254
4-N-(cyclopropylmethyl)-4-N-methyl-6-N-propylpyrimidine-4,6-diamine
CID 80796879
5-[[6-[cyclohexylmethyl(methyl)amino]pyrimidin-4-yl]amino]pyrazine-2-carbonitrile
CID 153263770
5-chloro-N-methyl-4-(methylaminomethyl)-N-(oxan-4-ylmethyl)pyridin-2-amine
CID 114926517
[6-[methyl(pentyl)amino]pyrimidin-4-yl]cyanamide
CID 115264736
2-[methyl-[6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]amino]acetonitrile
CID 115266208
[2-[methyl(oxan-4-ylmethyl)amino]-4-pyridinyl]methanol
CID 63711407
2-[[6-(oxan-4-ylmethylamino)pyrimidin-4-yl]amino]acetonitrile
CID 115264871
N-methyl-6-(methylaminomethyl)-N-(oxan-4-ylmethyl)pyridin-2-amine
CID 55228186

Frequently Asked Questions

What is the IUPAC name of [6-[methyl(oxan-4-ylmethyl)amino]pyrimidin-4-yl]cyanamide?
The IUPAC name of [6-[methyl(oxan-4-ylmethyl)amino]pyrimidin-4-yl]cyanamide (CID 115264692) is [6-[methyl(oxan-4-ylmethyl)amino]pyrimidin-4-yl]cyanamide.
What is the SMILES notation for [6-[methyl(oxan-4-ylmethyl)amino]pyrimidin-4-yl]cyanamide?
The canonical SMILES for [6-[methyl(oxan-4-ylmethyl)amino]pyrimidin-4-yl]cyanamide is CN(CC1CCOCC1)c1cc(NC#N)ncn1.
What is the InChIKey of [6-[methyl(oxan-4-ylmethyl)amino]pyrimidin-4-yl]cyanamide?
The InChIKey is OUASFIFFMDLDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-17(7-10-2-4-18-5-3-10)12-6-11(14-8-13)15-9-16-12/h6,9-10H,2-5,7H2,1H3,(H,14,15,16).
What are the key properties of [6-[methyl(oxan-4-ylmethyl)amino]pyrimidin-4-yl]cyanamide?
[6-[methyl(oxan-4-ylmethyl)amino]pyrimidin-4-yl]cyanamide has a molecular weight of 247.30 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[methyl(oxan-4-ylmethyl)amino]pyrimidin-4-yl]cyanamide is sourced from PubChem (CID 115264692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).