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

C18H24N4O3S — CID 112874271

IUPAC4-N-(1,1-dioxothiolan-3-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
SMILESCOc1ccc(CCNc2cc(NC3CCS(=O)(=O)C3)nc(C)n2)cc1
InChIInChI=1S/C18H24N4O3S/c1-13-20-17(19-9-7-14-3-5-16(25-2)6-4-14)11-18(21-13)22-15-8-10-26(23,24)12-15/h3-6,11,15H,7-10,12H2,1-2H3,(H2,19,20,21,22)
InChIKeyAWZOUWSFNMFQKY-UHFFFAOYSA-N
MW376.48 g/mol
LogP2.05
Rot. Bonds7

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

4-N-(1,1-dioxothiolan-3-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine (PubChem CID 112874271) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 4-N-(1,1-dioxothiolan-3-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
PubChem CID112874271
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
SMILESCOc1ccc(CCNc2cc(NC3CCS(=O)(=O)C3)nc(C)n2)cc1
InChIInChI=1S/C18H24N4O3S/c1-13-20-17(19-9-7-14-3-5-16(25-2)6-4-14)11-18(21-13)22-15-8-10-26(23,24)12-15/h3-6,11,15H,7-10,12H2,1-2H3,(H2,19,20,21,22)
InChIKeyAWZOUWSFNMFQKY-UHFFFAOYSA-N
XLogP2.05
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(1,1-dioxothiolan-3-yl)-6-N-[(4-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 112872908
5-N-(1,1-dioxothiolan-3-yl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954444
4-N-(1,1-dioxothiolan-3-yl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860206
N-(1,1-dioxothiolan-3-yl)-5-[2-(4-methoxyphenyl)ethylamino]pyrazine-2-carboxamide
CID 109284908
4-N-[2-(4-fluorophenyl)ethyl]-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112874009
N-(1,1-dioxothiolan-3-yl)-5-methoxypyridin-2-amine
CID 106503952
4-N-(4-methoxyphenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112874321
(3R)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 2449451
5-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 109236844
4-N-cyclopropyl-6-N-[2-(4-methoxyphenyl)ethyl]-2-phenylpyrimidine-4,6-diamine
CID 112879467
4-N-(1,1-dioxothiolan-3-yl)-6-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112861482
6-ethyl-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
CID 65416274

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine (CID 112874271) is 4-N-(1,1-dioxothiolan-3-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine is COc1ccc(CCNc2cc(NC3CCS(=O)(=O)C3)nc(C)n2)cc1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine?
The InChIKey is AWZOUWSFNMFQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-13-20-17(19-9-7-14-3-5-16(25-2)6-4-14)11-18(21-13)22-15-8-10-26(23,24)12-15/h3-6,11,15H,7-10,12H2,1-2H3,(H2,19,20,21,22).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine?
4-N-(1,1-dioxothiolan-3-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine has a molecular weight of 376.48 g/mol, XLogP of 2.05, 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-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 112874271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).