4-N-(1,1-dioxothiolan-3-yl)-6-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4,6-diamine

C17H22N4O3S — CID 112861482

IUPAC4-N-(1,1-dioxothiolan-3-yl)-6-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
SMILESCOc1ccccc1CCNc1cc(NC2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C17H22N4O3S/c1-24-15-5-3-2-4-13(15)6-8-18-16-10-17(20-12-19-16)21-14-7-9-25(22,23)11-14/h2-5,10,12,14H,6-9,11H2,1H3,(H2,18,19,20,21)
InChIKeyYHQXNZFJOHOWSI-UHFFFAOYSA-N
MW362.46 g/mol
LogP1.74
Rot. Bonds7

About 4-N-(1,1-dioxothiolan-3-yl)-6-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4,6-diamine

4-N-(1,1-dioxothiolan-3-yl)-6-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4,6-diamine (PubChem CID 112861482) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 4-N-(1,1-dioxothiolan-3-yl)-6-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-6-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
PubChem CID112861482
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-6-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
SMILESCOc1ccccc1CCNc1cc(NC2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C17H22N4O3S/c1-24-15-5-3-2-4-13(15)6-8-18-16-10-17(20-12-19-16)21-14-7-9-25(22,23)11-14/h2-5,10,12,14H,6-9,11H2,1H3,(H2,18,19,20,21)
InChIKeyYHQXNZFJOHOWSI-UHFFFAOYSA-N
XLogP1.74
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
CID 109351226
N-(1,1-dioxothiolan-3-yl)-2-[2-(2-methoxyphenyl)ethylamino]pyridine-4-carboxamide
CID 109172781
4-N-(1,1-dioxothiolan-3-yl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine
CID 112856867
6-N-[2-(dimethylamino)ethyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112857401
6-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112858744
4-N-(1,1-dioxothiolan-3-yl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860206
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(2-methoxyphenyl)ethyl]urea
CID 94017520
5-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 109236584
3-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 109025229
6-N-butyl-4-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112855105
N-(1,1-dioxothiolan-3-yl)-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109308551
N-(1,1-dioxothiolan-3-yl)-N'-[2-(2-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide
CID 108964259

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-6-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-6-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4,6-diamine (CID 112861482) is 4-N-(1,1-dioxothiolan-3-yl)-6-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-6-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-6-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4,6-diamine is COc1ccccc1CCNc1cc(NC2CCS(=O)(=O)C2)ncn1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-6-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4,6-diamine?
The InChIKey is YHQXNZFJOHOWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-24-15-5-3-2-4-13(15)6-8-18-16-10-17(20-12-19-16)21-14-7-9-25(22,23)11-14/h2-5,10,12,14H,6-9,11H2,1H3,(H2,18,19,20,21).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-6-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4,6-diamine?
4-N-(1,1-dioxothiolan-3-yl)-6-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4,6-diamine has a molecular weight of 362.46 g/mol, XLogP of 1.74, 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-[2-(2-methoxyphenyl)ethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 112861482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).