[6-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]cyanamide

C13H13N5O — CID 115264649

IUPAC[6-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]cyanamide
SMILESCOc1cccc(CNc2cc(NC#N)ncn2)c1
InChIInChI=1S/C13H13N5O/c1-19-11-4-2-3-10(5-11)7-15-12-6-13(16-8-14)18-9-17-12/h2-6,9H,7H2,1H3,(H2,15,16,17,18)
InChIKeyUBJBHYXDCBPOIW-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.99
Rot. Bonds5

About [6-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]cyanamide

[6-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]cyanamide (PubChem CID 115264649) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is [6-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]cyanamide.

Molecular Properties

Compound Name[6-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]cyanamide
PubChem CID115264649
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC Name[6-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]cyanamide
SMILESCOc1cccc(CNc2cc(NC#N)ncn2)c1
InChIInChI=1S/C13H13N5O/c1-19-11-4-2-3-10(5-11)7-15-12-6-13(16-8-14)18-9-17-12/h2-6,9H,7H2,1H3,(H2,15,16,17,18)
InChIKeyUBJBHYXDCBPOIW-UHFFFAOYSA-N
XLogP1.99
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.99
H-Bond Donors ≤ 52
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

[6-[(3-methoxyphenyl)methylamino]-2-methylpyrimidin-4-yl]cyanamide
CID 115266696
2-[[6-[(3-bromophenyl)methylamino]pyrimidin-4-yl]amino]acetonitrile
CID 115264865
6-N-butyl-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112855106
6-chloro-N-[(3-methoxyphenyl)methyl]pyridin-2-amine
CID 63587268
5-fluoro-N-[(3-methoxyphenyl)methyl]pyridin-2-amine
CID 61313135
4-N-[(3-ethoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 115612215
4-N-[(3,4-dimethoxyphenyl)methyl]-6-N-[(3-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112859045
ethane;1-(3-methoxyphenyl)-N-methylmethanamine
CID 142908093
2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile
CID 60874118
N-[(3-bromophenyl)methyl]-6-methoxypyrimidin-4-amine
CID 66327634
6-N-[(3-methoxyphenyl)methyl]pyridine-2,3,6-triamine
CID 79826816
6-N-ethyl-4-N-[(3-methoxyphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine
CID 80773948

Frequently Asked Questions

What is the IUPAC name of [6-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]cyanamide?
The IUPAC name of [6-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]cyanamide (CID 115264649) is [6-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]cyanamide.
What is the SMILES notation for [6-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]cyanamide?
The canonical SMILES for [6-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]cyanamide is COc1cccc(CNc2cc(NC#N)ncn2)c1.
What is the InChIKey of [6-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]cyanamide?
The InChIKey is UBJBHYXDCBPOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O/c1-19-11-4-2-3-10(5-11)7-15-12-6-13(16-8-14)18-9-17-12/h2-6,9H,7H2,1H3,(H2,15,16,17,18).
What are the key properties of [6-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]cyanamide?
[6-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]cyanamide has a molecular weight of 255.28 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]cyanamide is sourced from PubChem (CID 115264649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).