2-N-[2-(4-chlorophenyl)ethyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine

C16H19ClN4O2S — CID 112895827

IUPAC2-N-[2-(4-chlorophenyl)ethyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
SMILESO=S1(=O)CCC(Nc2ccnc(NCCc3ccc(Cl)cc3)n2)C1
InChIInChI=1S/C16H19ClN4O2S/c17-13-3-1-12(2-4-13)5-8-18-16-19-9-6-15(21-16)20-14-7-10-24(22,23)11-14/h1-4,6,9,14H,5,7-8,10-11H2,(H2,18,19,20,21)
InChIKeyFWKGGPKXCXMLGG-UHFFFAOYSA-N
MW366.87 g/mol
LogP2.38
Rot. Bonds6

About 2-N-[2-(4-chlorophenyl)ethyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine

2-N-[2-(4-chlorophenyl)ethyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine (PubChem CID 112895827) has the molecular formula C16H19ClN4O2S and a molecular weight of 366.87 g/mol. Its IUPAC name is 2-N-[2-(4-chlorophenyl)ethyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(4-chlorophenyl)ethyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
PubChem CID112895827
Molecular FormulaC16H19ClN4O2S
Molecular Weight366.87 g/mol
Exact Mass366.09
IUPAC Name2-N-[2-(4-chlorophenyl)ethyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
SMILESO=S1(=O)CCC(Nc2ccnc(NCCc3ccc(Cl)cc3)n2)C1
InChIInChI=1S/C16H19ClN4O2S/c17-13-3-1-12(2-4-13)5-8-18-16-19-9-6-15(21-16)20-14-7-10-24(22,23)11-14/h1-4,6,9,14H,5,7-8,10-11H2,(H2,18,19,20,21)
InChIKeyFWKGGPKXCXMLGG-UHFFFAOYSA-N
XLogP2.38
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-[2-(4-chlorophenyl)ethyl]-4-N-cyclopropylpyrimidine-2,4-diamine
CID 112882257
2-N-[2-(dimethylamino)ethyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112887148
2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112887759
4-N-(1,1-dioxothiolan-3-yl)-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112893300
N-[2-(4-chlorophenyl)ethyl]-6-[(1,1-dioxothiolan-3-yl)amino]pyridine-3-carboxamide
CID 109159261
4-N-(1,1-dioxothiolan-3-yl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886873
5-N-(1,1-dioxothiolan-3-yl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954444
4-N-tert-butyl-2-N-[2-(4-chlorophenyl)ethyl]pyrimidine-2,4-diamine
CID 112897132
4-N-(1,1-dioxothian-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 80839228
2-N-[(3S)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-oxan-3-yl]pyrimidine-2,4-diamine
CID 129333491
2-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine
CID 129333489
2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112895932

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(4-chlorophenyl)ethyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-(4-chlorophenyl)ethyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine (CID 112895827) is 2-N-[2-(4-chlorophenyl)ethyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(4-chlorophenyl)ethyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-(4-chlorophenyl)ethyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine is O=S1(=O)CCC(Nc2ccnc(NCCc3ccc(Cl)cc3)n2)C1.
What is the InChIKey of 2-N-[2-(4-chlorophenyl)ethyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine?
The InChIKey is FWKGGPKXCXMLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2S/c17-13-3-1-12(2-4-13)5-8-18-16-19-9-6-15(21-16)20-14-7-10-24(22,23)11-14/h1-4,6,9,14H,5,7-8,10-11H2,(H2,18,19,20,21).
What are the key properties of 2-N-[2-(4-chlorophenyl)ethyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine?
2-N-[2-(4-chlorophenyl)ethyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine has a molecular weight of 366.87 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(4-chlorophenyl)ethyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112895827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).