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

C18H25N5O2S — CID 112921983

IUPAC2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N,6-dimethylpyrimidine-2,4-diamine
SMILESCc1cc(N(C)C2CCS(=O)(=O)C2)nc(Nc2ccc(N(C)C)cc2)n1
InChIInChI=1S/C18H25N5O2S/c1-13-11-17(23(4)16-9-10-26(24,25)12-16)21-18(19-13)20-14-5-7-15(8-6-14)22(2)3/h5-8,11,16H,9-10,12H2,1-4H3,(H,19,20,21)
InChIKeyIMMYPDRXJMDCFV-UHFFFAOYSA-N
MW375.50 g/mol
LogP2.22
Rot. Bonds5

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

2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N,6-dimethylpyrimidine-2,4-diamine (PubChem CID 112921983) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is 2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N,6-dimethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N,6-dimethylpyrimidine-2,4-diamine
PubChem CID112921983
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC Name2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N,6-dimethylpyrimidine-2,4-diamine
SMILESCc1cc(N(C)C2CCS(=O)(=O)C2)nc(Nc2ccc(N(C)C)cc2)n1
InChIInChI=1S/C18H25N5O2S/c1-13-11-17(23(4)16-9-10-26(24,25)12-16)21-18(19-13)20-14-5-7-15(8-6-14)22(2)3/h5-8,11,16H,9-10,12H2,1-4H3,(H,19,20,21)
InChIKeyIMMYPDRXJMDCFV-UHFFFAOYSA-N
XLogP2.22
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 52.22
H-Bond Donors ≤ 51
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

N-[4-[[4-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112921979
4-[[4-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112921992
4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N,6-dimethylpyrimidine-2,4-diamine
CID 112921966
2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112921770
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 112923047
2-N,4-N-bis(1,1-dioxothiolan-3-yl)-2-N,4-N,6-trimethylpyrimidine-2,4-diamine
CID 112921910
5-N-(1,1-dioxothiolan-3-yl)-3-N-(4-fluorophenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955136
3-N-(4-chlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955139
4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine
CID 112874600
2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 112923076
2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide
CID 109331482
2-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 112923073

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N,6-dimethylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N,6-dimethylpyrimidine-2,4-diamine (CID 112921983) is 2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N,6-dimethylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N,6-dimethylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N,6-dimethylpyrimidine-2,4-diamine is Cc1cc(N(C)C2CCS(=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)-4-N,6-dimethylpyrimidine-2,4-diamine?
The InChIKey is IMMYPDRXJMDCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-13-11-17(23(4)16-9-10-26(24,25)12-16)21-18(19-13)20-14-5-7-15(8-6-14)22(2)3/h5-8,11,16H,9-10,12H2,1-4H3,(H,19,20,21).
What are the key properties of 2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N,6-dimethylpyrimidine-2,4-diamine?
2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N,6-dimethylpyrimidine-2,4-diamine has a molecular weight of 375.50 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 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)-4-N,6-dimethylpyrimidine-2,4-diamine is sourced from PubChem (CID 112921983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).