6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-propylpyrimidin-4-amine

C12H18ClN3O2S — CID 81040903

IUPAC6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-propylpyrimidin-4-amine
SMILESCCCc1c(Cl)ncnc1NCC1CCCS1(=O)=O
InChIInChI=1S/C12H18ClN3O2S/c1-2-4-10-11(13)15-8-16-12(10)14-7-9-5-3-6-19(9,17)18/h8-9H,2-7H2,1H3,(H,14,15,16)
InChIKeyPUJADBZHZHNCSL-UHFFFAOYSA-N
MW303.81 g/mol
LogP2.07
Rot. Bonds5

About 6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-propylpyrimidin-4-amine

6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-propylpyrimidin-4-amine (PubChem CID 81040903) has the molecular formula C12H18ClN3O2S and a molecular weight of 303.81 g/mol. Its IUPAC name is 6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-propylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-propylpyrimidin-4-amine
PubChem CID81040903
Molecular FormulaC12H18ClN3O2S
Molecular Weight303.81 g/mol
Exact Mass303.08
IUPAC Name6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-propylpyrimidin-4-amine
SMILESCCCc1c(Cl)ncnc1NCC1CCCS1(=O)=O
InChIInChI=1S/C12H18ClN3O2S/c1-2-4-10-11(13)15-8-16-12(10)14-7-9-5-3-6-19(9,17)18/h8-9H,2-7H2,1H3,(H,14,15,16)
InChIKeyPUJADBZHZHNCSL-UHFFFAOYSA-N
XLogP2.07
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-4,5-diamine
CID 81039361
6-chloro-N-[(3-methylcyclohexyl)methyl]-5-propylpyrimidin-4-amine
CID 114130965
6-chloro-N-(oxan-2-ylmethyl)-5-propylpyrimidin-4-amine
CID 55228553
N-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-5-propylpyrimidin-4-amine
CID 63729897
6-chloro-2-N-[(1,1-dioxothiolan-2-yl)methyl]-4-N-ethyl-1,3,5-triazine-2,4-diamine
CID 81047139
2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluoropyrimidin-4-amine
CID 81039975
2-tert-butyl-6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylpyrimidin-4-amine
CID 81042385
4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 81046836
N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
CID 81039627
5-bromo-4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine
CID 81046257
2-[(6-chloro-5-propylpyrimidin-4-yl)amino]ethanol
CID 63736464
2-[(6-chloro-5-propylpyrimidin-4-yl)amino]acetamide
CID 63736500

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-propylpyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-propylpyrimidin-4-amine (CID 81040903) is 6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-propylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-propylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-propylpyrimidin-4-amine is CCCc1c(Cl)ncnc1NCC1CCCS1(=O)=O.
What is the InChIKey of 6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-propylpyrimidin-4-amine?
The InChIKey is PUJADBZHZHNCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2S/c1-2-4-10-11(13)15-8-16-12(10)14-7-9-5-3-6-19(9,17)18/h8-9H,2-7H2,1H3,(H,14,15,16).
What are the key properties of 6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-propylpyrimidin-4-amine?
6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-propylpyrimidin-4-amine has a molecular weight of 303.81 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-propylpyrimidin-4-amine is sourced from PubChem (CID 81040903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).