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

C17H22N4O3S — CID 112872908

IUPAC4-N-(1,1-dioxothiolan-3-yl)-6-N-[(4-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2cc(NC3CCS(=O)(=O)C3)nc(C)n2)cc1
InChIInChI=1S/C17H22N4O3S/c1-12-19-16(18-10-13-3-5-15(24-2)6-4-13)9-17(20-12)21-14-7-8-25(22,23)11-14/h3-6,9,14H,7-8,10-11H2,1-2H3,(H2,18,19,20,21)
InChIKeyYPIKRXIOMADLBP-UHFFFAOYSA-N
MW362.46 g/mol
LogP2.00
Rot. Bonds6

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

4-N-(1,1-dioxothiolan-3-yl)-6-N-[(4-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine (PubChem CID 112872908) 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-[(4-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-6-N-[(4-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine
PubChem CID112872908
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-6-N-[(4-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2cc(NC3CCS(=O)(=O)C3)nc(C)n2)cc1
InChIInChI=1S/C17H22N4O3S/c1-12-19-16(18-10-13-3-5-15(24-2)6-4-13)9-17(20-12)21-14-7-8-25(22,23)11-14/h3-6,9,14H,7-8,10-11H2,1-2H3,(H2,18,19,20,21)
InChIKeyYPIKRXIOMADLBP-UHFFFAOYSA-N
XLogP2.00
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(1,1-dioxothiolan-3-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112874271
4-N-(1,1-dioxothiolan-3-yl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860206
(3R)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 2449451
4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112921802
N-(1,1-dioxothiolan-3-yl)-5-methoxypyridin-2-amine
CID 106503952
6-N-ethyl-4-N-[(4-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 80785216
2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112915649
6-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112858744
6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109369864
5-N-(1,1-dioxothiolan-3-yl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954444
6-N-(5-chloro-2-methoxyphenyl)-4-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4,6-diamine
CID 112874528
6-N-[(4-methoxyphenyl)methyl]-2-methyl-4-N-(2-methylpropyl)pyrimidine-4,6-diamine
CID 112868056

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-6-N-[(4-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-6-N-[(4-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine (CID 112872908) is 4-N-(1,1-dioxothiolan-3-yl)-6-N-[(4-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-6-N-[(4-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-6-N-[(4-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine is COc1ccc(CNc2cc(NC3CCS(=O)(=O)C3)nc(C)n2)cc1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-6-N-[(4-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine?
The InChIKey is YPIKRXIOMADLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-12-19-16(18-10-13-3-5-15(24-2)6-4-13)9-17(20-12)21-14-7-8-25(22,23)11-14/h3-6,9,14H,7-8,10-11H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-6-N-[(4-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine?
4-N-(1,1-dioxothiolan-3-yl)-6-N-[(4-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine has a molecular weight of 362.46 g/mol, XLogP of 2.00, 6 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-[(4-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 112872908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).