2-N,4-N-bis(1,1-dioxothiolan-3-yl)-2-N,4-N,6-trimethylpyrimidine-2,4-diamine

C15H24N4O4S2 — CID 112921910

IUPAC2-N,4-N-bis(1,1-dioxothiolan-3-yl)-2-N,4-N,6-trimethylpyrimidine-2,4-diamine
SMILESCc1cc(N(C)C2CCS(=O)(=O)C2)nc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C15H24N4O4S2/c1-11-8-14(18(2)12-4-6-24(20,21)9-12)17-15(16-11)19(3)13-5-7-25(22,23)10-13/h8,12-13H,4-7,9-10H2,1-3H3
InChIKeyLJJPNZQJHNPBQR-UHFFFAOYSA-N
MW388.52 g/mol
LogP0.03
Rot. Bonds4

About 2-N,4-N-bis(1,1-dioxothiolan-3-yl)-2-N,4-N,6-trimethylpyrimidine-2,4-diamine

2-N,4-N-bis(1,1-dioxothiolan-3-yl)-2-N,4-N,6-trimethylpyrimidine-2,4-diamine (PubChem CID 112921910) has the molecular formula C15H24N4O4S2 and a molecular weight of 388.52 g/mol. Its IUPAC name is 2-N,4-N-bis(1,1-dioxothiolan-3-yl)-2-N,4-N,6-trimethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis(1,1-dioxothiolan-3-yl)-2-N,4-N,6-trimethylpyrimidine-2,4-diamine
PubChem CID112921910
Molecular FormulaC15H24N4O4S2
Molecular Weight388.52 g/mol
Exact Mass388.12
IUPAC Name2-N,4-N-bis(1,1-dioxothiolan-3-yl)-2-N,4-N,6-trimethylpyrimidine-2,4-diamine
SMILESCc1cc(N(C)C2CCS(=O)(=O)C2)nc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C15H24N4O4S2/c1-11-8-14(18(2)12-4-6-24(20,21)9-12)17-15(16-11)19(3)13-5-7-25(22,23)10-13/h8,12-13H,4-7,9-10H2,1-3H3
InChIKeyLJJPNZQJHNPBQR-UHFFFAOYSA-N
XLogP0.03
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carbothioamide
CID 107546694
2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methyl-N,N-dipropylpyrimidine-4-carboxamide
CID 109331431
N-cycloheptyl-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide
CID 109331425
2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methyl-N-propylpyrimidine-4-carboxamide
CID 109319105
2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethyl-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine
CID 112922084
2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N,6-dimethylpyrimidine-2,4-diamine
CID 112921983
1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914842
4-N-[3-(dimethylamino)propyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine
CID 112913456
2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N,6-dimethyl-4-N-phenylpyrimidine-2,4-diamine
CID 112923113
N-(4-chlorophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide
CID 109331452
N-[4-[[4-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112921979
2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methyl-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109331426

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(1,1-dioxothiolan-3-yl)-2-N,4-N,6-trimethylpyrimidine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis(1,1-dioxothiolan-3-yl)-2-N,4-N,6-trimethylpyrimidine-2,4-diamine (CID 112921910) is 2-N,4-N-bis(1,1-dioxothiolan-3-yl)-2-N,4-N,6-trimethylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis(1,1-dioxothiolan-3-yl)-2-N,4-N,6-trimethylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis(1,1-dioxothiolan-3-yl)-2-N,4-N,6-trimethylpyrimidine-2,4-diamine is Cc1cc(N(C)C2CCS(=O)(=O)C2)nc(N(C)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-N,4-N-bis(1,1-dioxothiolan-3-yl)-2-N,4-N,6-trimethylpyrimidine-2,4-diamine?
The InChIKey is LJJPNZQJHNPBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O4S2/c1-11-8-14(18(2)12-4-6-24(20,21)9-12)17-15(16-11)19(3)13-5-7-25(22,23)10-13/h8,12-13H,4-7,9-10H2,1-3H3.
What are the key properties of 2-N,4-N-bis(1,1-dioxothiolan-3-yl)-2-N,4-N,6-trimethylpyrimidine-2,4-diamine?
2-N,4-N-bis(1,1-dioxothiolan-3-yl)-2-N,4-N,6-trimethylpyrimidine-2,4-diamine has a molecular weight of 388.52 g/mol, XLogP of 0.03, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(1,1-dioxothiolan-3-yl)-2-N,4-N,6-trimethylpyrimidine-2,4-diamine is sourced from PubChem (CID 112921910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).