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

C18H24N4O4S — CID 112921802

IUPAC4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccc(CNc2cc(C)nc(NC3CCS(=O)(=O)C3)n2)cc1OC
InChIInChI=1S/C18H24N4O4S/c1-12-8-17(19-10-13-4-5-15(25-2)16(9-13)26-3)22-18(20-12)21-14-6-7-27(23,24)11-14/h4-5,8-9,14H,6-7,10-11H2,1-3H3,(H2,19,20,21,22)
InChIKeyKEXDCQHFDPVDFQ-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.01
Rot. Bonds7

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

4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine (PubChem CID 112921802) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is 4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
PubChem CID112921802
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Name4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccc(CNc2cc(C)nc(NC3CCS(=O)(=O)C3)n2)cc1OC
InChIInChI=1S/C18H24N4O4S/c1-12-8-17(19-10-13-4-5-15(25-2)16(9-13)26-3)22-18(20-12)21-14-6-7-27(23,24)11-14/h4-5,8-9,14H,6-7,10-11H2,1-3H3,(H2,19,20,21,22)
InChIKeyKEXDCQHFDPVDFQ-UHFFFAOYSA-N
XLogP2.01
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine with MolForge

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Related Compounds

2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112915649
4-N-(1,1-dioxothiolan-3-yl)-6-N-[(4-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 112872908
4-N-[(4-chlorophenyl)methyl]-2-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112917979
2-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112907115
2-N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112916090
2-N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112907124
N-(1,1-dioxothiolan-3-yl)-2-hydrazinyl-6-methylpyrimidin-4-amine
CID 80932792
4-N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-2-N-pentylpyrimidine-2,4-diamine
CID 112922720
2-N-butan-2-yl-4-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112909090
4-N-(1,1-dioxothiolan-3-yl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860206
2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112921839
2-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112921824

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine (CID 112921802) is 4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine is COc1ccc(CNc2cc(C)nc(NC3CCS(=O)(=O)C3)n2)cc1OC.
What is the InChIKey of 4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine?
The InChIKey is KEXDCQHFDPVDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-12-8-17(19-10-13-4-5-15(25-2)16(9-13)26-3)22-18(20-12)21-14-6-7-27(23,24)11-14/h4-5,8-9,14H,6-7,10-11H2,1-3H3,(H2,19,20,21,22).
What are the key properties of 4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine?
4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine has a molecular weight of 392.48 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112921802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).