5-bromo-2-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-4-N-methylpyrimidine-2,4-diamine

C10H15BrN4O2S — CID 99634454

IUPAC5-bromo-2-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1nc(NC[C@H]2CCCS2(=O)=O)ncc1Br
InChIInChI=1S/C10H15BrN4O2S/c1-12-9-8(11)6-14-10(15-9)13-5-7-3-2-4-18(7,16)17/h6-7H,2-5H2,1H3,(H2,12,13,14,15)/t7-/m1/s1
InChIKeyKZHFZDMSVZUBMQ-SSDOTTSWSA-N
MW335.23 g/mol
LogP1.27
Rot. Bonds4

About 5-bromo-2-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-4-N-methylpyrimidine-2,4-diamine

5-bromo-2-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-4-N-methylpyrimidine-2,4-diamine (PubChem CID 99634454) has the molecular formula C10H15BrN4O2S and a molecular weight of 335.23 g/mol. Its IUPAC name is 5-bromo-2-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-4-N-methylpyrimidine-2,4-diamine
PubChem CID99634454
Molecular FormulaC10H15BrN4O2S
Molecular Weight335.23 g/mol
Exact Mass334.01
IUPAC Name5-bromo-2-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1nc(NC[C@H]2CCCS2(=O)=O)ncc1Br
InChIInChI=1S/C10H15BrN4O2S/c1-12-9-8(11)6-14-10(15-9)13-5-7-3-2-4-18(7,16)17/h6-7H,2-5H2,1H3,(H2,12,13,14,15)/t7-/m1/s1
InChIKeyKZHFZDMSVZUBMQ-SSDOTTSWSA-N
XLogP1.27
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-bromo-2-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-4-N-methylpyrimidine-2,4-diamine with MolForge

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Related Compounds

1-[1-(5-bromopyrimidin-2-yl)pyrrolidin-2-yl]-N-methylmethanesulfonamide
CID 71976832
5-bromo-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]pyrimidin-2-amine
CID 71980260
5-bromo-N-[(1,1-dioxothian-4-yl)methyl]pyrimidin-2-amine
CID 75432973
5-bromo-2-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-2,4-diamine
CID 86802893
5-bromo-4-N-methyl-2-N-(2-methylsulfonylethyl)pyrimidine-2,4-diamine
CID 91650182
5-bromo-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]pyrimidin-2-amine
CID 132301651
2-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine
CID 164640661
N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-5-methylpyrimidin-2-amine
CID 164642526
(3S)-1-(5-bromopyrimidin-4-yl)pyrrolidine-3-sulfonamide
CID 164643242
5-Bromo-4-[2-(2,2,2-trifluoroethyl)guanidino]-2-[3-(2-methylsulphonyl-3-methylguanidino)propylthio]-pyrimidine
CID 21298775
N-[2-(ethylsulfonyl)ethyl]-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 50972018
N~2~-[2-(ethylsulfonyl)ethyl]-5-fluoro-N~4~,N~4~-dimethylpyrimidine-2,4-diamine
CID 50978775

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-4-N-methylpyrimidine-2,4-diamine (CID 99634454) is 5-bromo-2-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-4-N-methylpyrimidine-2,4-diamine is CNc1nc(NC[C@H]2CCCS2(=O)=O)ncc1Br.
What is the InChIKey of 5-bromo-2-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is KZHFZDMSVZUBMQ-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H15BrN4O2S/c1-12-9-8(11)6-14-10(15-9)13-5-7-3-2-4-18(7,16)17/h6-7H,2-5H2,1H3,(H2,12,13,14,15)/t7-/m1/s1.
What are the key properties of 5-bromo-2-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-4-N-methylpyrimidine-2,4-diamine?
5-bromo-2-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 335.23 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 99634454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).