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

C17H23N5O2S — CID 112921770

IUPAC2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(NC2CCS(=O)(=O)C2)nc(Nc2ccc(N(C)C)cc2)n1
InChIInChI=1S/C17H23N5O2S/c1-12-10-16(19-14-8-9-25(23,24)11-14)21-17(18-12)20-13-4-6-15(7-5-13)22(2)3/h4-7,10,14H,8-9,11H2,1-3H3,(H2,18,19,20,21)
InChIKeyZQWLPCJJHZXVQT-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.19
Rot. Bonds5

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

2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine (PubChem CID 112921770) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
PubChem CID112921770
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC Name2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(NC2CCS(=O)(=O)C2)nc(Nc2ccc(N(C)C)cc2)n1
InChIInChI=1S/C17H23N5O2S/c1-12-10-16(19-14-8-9-25(23,24)11-14)21-17(18-12)20-13-4-6-15(7-5-13)22(2)3/h4-7,10,14H,8-9,11H2,1-3H3,(H2,18,19,20,21)
InChIKeyZQWLPCJJHZXVQT-UHFFFAOYSA-N
XLogP2.19
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-N-(4-bromophenyl)-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112921748
2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112895914
3-N-[4-(dimethylamino)phenyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112954913
2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N,6-dimethylpyrimidine-2,4-diamine
CID 112921983
6-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112862012
N-(1,1-dioxothiolan-3-yl)-2-hydrazinyl-6-methylpyrimidin-4-amine
CID 80932792
N-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112921765
4-N-(1,1-dioxothiolan-3-yl)-6-methyl-2-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine
CID 112921797
2-N,4-N-bis[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine
CID 112931685
2-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112921741
4-N-(1,1-dioxothiolan-3-yl)-2-N-(2-ethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112921724
2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112915649

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine (CID 112921770) is 2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine is Cc1cc(NC2CCS(=O)(=O)C2)nc(Nc2ccc(N(C)C)cc2)n1.
What is the InChIKey of 2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine?
The InChIKey is ZQWLPCJJHZXVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-12-10-16(19-14-8-9-25(23,24)11-14)21-17(18-12)20-13-4-6-15(7-5-13)22(2)3/h4-7,10,14H,8-9,11H2,1-3H3,(H2,18,19,20,21).
What are the key properties of 2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine?
2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine has a molecular weight of 361.47 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112921770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).