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

C15H18N4O2S — CID 112858744

IUPAC6-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
SMILESO=S1(=O)CCC(Nc2cc(NCc3ccccc3)ncn2)C1
InChIInChI=1S/C15H18N4O2S/c20-22(21)7-6-13(10-22)19-15-8-14(17-11-18-15)16-9-12-4-2-1-3-5-12/h1-5,8,11,13H,6-7,9-10H2,(H2,16,17,18,19)
InChIKeyFBKORYCIVMHJQT-UHFFFAOYSA-N
MW318.40 g/mol
LogP1.69
Rot. Bonds5

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

6-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine (PubChem CID 112858744) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 6-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
PubChem CID112858744
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name6-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
SMILESO=S1(=O)CCC(Nc2cc(NCc3ccccc3)ncn2)C1
InChIInChI=1S/C15H18N4O2S/c20-22(21)7-6-13(10-22)19-15-8-14(17-11-18-15)16-9-12-4-2-1-3-5-12/h1-5,8,11,13H,6-7,9-10H2,(H2,16,17,18,19)
InChIKeyFBKORYCIVMHJQT-UHFFFAOYSA-N
XLogP1.69
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(1,1-dioxothiolan-3-yl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860206
6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109346488
2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112915649
N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidin-4-amine
CID 80932975
4-N-(1,1-dioxothiolan-3-yl)-6-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112861482
4-N-benzyl-6-N-(1,1-dioxothiolan-3-yl)-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 112861941
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-(3-methoxypropyl)pyrimidine-4,6-diamine
CID 112856867
6-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112861955
4-N-(1,1-dioxothian-4-yl)-6-N-ethylpyrimidine-4,6-diamine
CID 80789316
4-N-(1,1-dioxothiolan-3-yl)-6-N-[(4-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 112872908
N-(1,1-dioxothiolan-3-yl)-6-ethoxypyrimidin-4-amine
CID 66327551

Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine (CID 112858744) is 6-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine is O=S1(=O)CCC(Nc2cc(NCc3ccccc3)ncn2)C1.
What is the InChIKey of 6-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine?
The InChIKey is FBKORYCIVMHJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c20-22(21)7-6-13(10-22)19-15-8-14(17-11-18-15)16-9-12-4-2-1-3-5-12/h1-5,8,11,13H,6-7,9-10H2,(H2,16,17,18,19).
What are the key properties of 6-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine?
6-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine has a molecular weight of 318.40 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112858744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).