2-(methoxymethyl)-6-[(4-methoxyphenyl)methylamino]-1H-pyrimidine-4-thione

C14H17N3O2S — CID 82457482

IUPAC2-(methoxymethyl)-6-[(4-methoxyphenyl)methylamino]-1H-pyrimidine-4-thione
SMILESCOCc1nc(=S)cc(NCc2ccc(OC)cc2)[nH]1
InChIInChI=1S/C14H17N3O2S/c1-18-9-13-16-12(7-14(20)17-13)15-8-10-3-5-11(19-2)6-4-10/h3-7H,8-9H2,1-2H3,(H2,15,16,17,20)
InChIKeyNVTWPBBVPMLFPO-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.91
Rot. Bonds6

About 2-(methoxymethyl)-6-[(4-methoxyphenyl)methylamino]-1H-pyrimidine-4-thione

2-(methoxymethyl)-6-[(4-methoxyphenyl)methylamino]-1H-pyrimidine-4-thione (PubChem CID 82457482) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-(methoxymethyl)-6-[(4-methoxyphenyl)methylamino]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(methoxymethyl)-6-[(4-methoxyphenyl)methylamino]-1H-pyrimidine-4-thione
PubChem CID82457482
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name2-(methoxymethyl)-6-[(4-methoxyphenyl)methylamino]-1H-pyrimidine-4-thione
SMILESCOCc1nc(=S)cc(NCc2ccc(OC)cc2)[nH]1
InChIInChI=1S/C14H17N3O2S/c1-18-9-13-16-12(7-14(20)17-13)15-8-10-3-5-11(19-2)6-4-10/h3-7H,8-9H2,1-2H3,(H2,15,16,17,20)
InChIKeyNVTWPBBVPMLFPO-UHFFFAOYSA-N
XLogP2.91
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-methoxyphenyl)methylamino]-2-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 82457676
6-(1,3-benzodioxol-5-ylmethylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione
CID 82457476
3-[(4-methoxyphenyl)methylamino]-2H-isoquinolin-1-one
CID 16727391
2,4-dichloro-N-[(4-methoxyphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidin-6-amine
CID 167063828
2-methyl-6-(pyridin-4-ylmethylamino)-1H-pyrimidine-4-thione
CID 82457183
3-[(4-methoxyphenyl)methylamino]-1H-pyridazine-6-thione
CID 106523217
2-(methoxymethyl)-6-naphthalen-2-yl-1H-pyrimidine-4-thione
CID 106514869
5-chloro-N-[(4-methoxyphenyl)methyl]-4-methylpyrimidin-2-amine
CID 90902051
3,5-dichloro-N-[(4-methoxyphenyl)methyl]aniline
CID 23994439
1-chloro-N-[(4-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 65026790
N-[(4-methoxyphenyl)methyl]-1,2-oxazol-3-amine
CID 82671591
ethane;N-iodo-1-(4-methoxyphenyl)methanamine
CID 142382613

Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-6-[(4-methoxyphenyl)methylamino]-1H-pyrimidine-4-thione?
The IUPAC name of 2-(methoxymethyl)-6-[(4-methoxyphenyl)methylamino]-1H-pyrimidine-4-thione (CID 82457482) is 2-(methoxymethyl)-6-[(4-methoxyphenyl)methylamino]-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(methoxymethyl)-6-[(4-methoxyphenyl)methylamino]-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(methoxymethyl)-6-[(4-methoxyphenyl)methylamino]-1H-pyrimidine-4-thione is COCc1nc(=S)cc(NCc2ccc(OC)cc2)[nH]1.
What is the InChIKey of 2-(methoxymethyl)-6-[(4-methoxyphenyl)methylamino]-1H-pyrimidine-4-thione?
The InChIKey is NVTWPBBVPMLFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-18-9-13-16-12(7-14(20)17-13)15-8-10-3-5-11(19-2)6-4-10/h3-7H,8-9H2,1-2H3,(H2,15,16,17,20).
What are the key properties of 2-(methoxymethyl)-6-[(4-methoxyphenyl)methylamino]-1H-pyrimidine-4-thione?
2-(methoxymethyl)-6-[(4-methoxyphenyl)methylamino]-1H-pyrimidine-4-thione has a molecular weight of 291.38 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-6-[(4-methoxyphenyl)methylamino]-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).