4-N-(1,1-dioxothiolan-3-yl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine

C12H20N4O3S — CID 112856867

IUPAC4-N-(1,1-dioxothiolan-3-yl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine
SMILESCOCCCNc1cc(NC2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C12H20N4O3S/c1-19-5-2-4-13-11-7-12(15-9-14-11)16-10-3-6-20(17,18)8-10/h7,9-10H,2-6,8H2,1H3,(H2,13,14,15,16)
InChIKeyLCNYAVFHJFEFKG-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.52
Rot. Bonds7

About 4-N-(1,1-dioxothiolan-3-yl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine

4-N-(1,1-dioxothiolan-3-yl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine (PubChem CID 112856867) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 4-N-(1,1-dioxothiolan-3-yl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine
PubChem CID112856867
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine
SMILESCOCCCNc1cc(NC2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C12H20N4O3S/c1-19-5-2-4-13-11-7-12(15-9-14-11)16-10-3-6-20(17,18)8-10/h7,9-10H,2-6,8H2,1H3,(H2,13,14,15,16)
InChIKeyLCNYAVFHJFEFKG-UHFFFAOYSA-N
XLogP0.52
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-N-[2-(dimethylamino)ethyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112857401
4-N-(1,1-dioxothiolan-3-yl)-6-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112861482
4-N-(1,1-dioxothiolan-3-yl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860206
4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935276
N-(1,1-dioxothiolan-3-yl)-6-ethoxypyrimidin-4-amine
CID 66327551
N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidin-4-amine
CID 80932975
6-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112858744
4-N-(1,1-dioxothian-4-yl)-6-N-ethylpyrimidine-4,6-diamine
CID 80789316
6-N-(2-methoxyethyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 94672485
N-(1,1-dioxothiolan-3-yl)-6-(propylamino)pyrimidine-4-carboxamide
CID 109338288
6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112862041
6-N-(3-methoxypropyl)-4-N-(2-methylpropyl)pyrimidine-4,6-diamine
CID 112855261

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine (CID 112856867) is 4-N-(1,1-dioxothiolan-3-yl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine is COCCCNc1cc(NC2CCS(=O)(=O)C2)ncn1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine?
The InChIKey is LCNYAVFHJFEFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-19-5-2-4-13-11-7-12(15-9-14-11)16-10-3-6-20(17,18)8-10/h7,9-10H,2-6,8H2,1H3,(H2,13,14,15,16).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine?
4-N-(1,1-dioxothiolan-3-yl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine has a molecular weight of 300.38 g/mol, XLogP of 0.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,1-dioxothiolan-3-yl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112856867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).