2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine

C17H22N4O2S — CID 112893028

IUPAC2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
SMILESCCN(Cc1ccccc1)c1nccc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H22N4O2S/c1-2-21(12-14-6-4-3-5-7-14)17-18-10-8-16(20-17)19-15-9-11-24(22,23)13-15/h3-8,10,15H,2,9,11-13H2,1H3,(H,18,19,20)
InChIKeyKGZFPJFSZHCPDN-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.10
Rot. Bonds6

About 2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine

2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine (PubChem CID 112893028) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
PubChem CID112893028
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
SMILESCCN(Cc1ccccc1)c1nccc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H22N4O2S/c1-2-21(12-14-6-4-3-5-7-14)17-18-10-8-16(20-17)19-15-9-11-24(22,23)13-15/h3-8,10,15H,2,9,11-13H2,1H3,(H,18,19,20)
InChIKeyKGZFPJFSZHCPDN-UHFFFAOYSA-N
XLogP2.10
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-benzyl-5-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1,2,4-triazine-3,5-diamine
CID 112951706
2-N-benzyl-4-N-cyclopropyl-2-N-ethylpyrimidine-2,4-diamine
CID 112882242
2-N-benzyl-4-N-cyclopentyl-2-N-methylpyrimidine-2,4-diamine
CID 112884136
4-N-cycloheptyl-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 112897653
N-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-methylpyrimidine-4-carboxamide
CID 109305128
4-N-benzyl-6-N-(1,1-dioxothiolan-3-yl)-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 112861941
2-N-[2-(dimethylamino)ethyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112887148
4-N-(1,1-dioxothiolan-3-yl)-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112893300
2-N-benzyl-4-N-butyl-2-N-ethylpyrimidine-2,4-diamine
CID 112882826
2-N-benzyl-4-N-cyclopropyl-2-N-ethyl-6-phenylpyrimidine-2,4-diamine
CID 112932954
2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112915649
2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112887759

Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine (CID 112893028) is 2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine is CCN(Cc1ccccc1)c1nccc(NC2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine?
The InChIKey is KGZFPJFSZHCPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-2-21(12-14-6-4-3-5-7-14)17-18-10-8-16(20-17)19-15-9-11-24(22,23)13-15/h3-8,10,15H,2,9,11-13H2,1H3,(H,18,19,20).
What are the key properties of 2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine?
2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine has a molecular weight of 346.46 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 112893028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).