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

C12H16ClN3O2S — CID 81040901

IUPAC6-chloro-2-cyclopropyl-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidin-4-amine
SMILESO=S1(=O)CCCC1CNc1cc(Cl)nc(C2CC2)n1
InChIInChI=1S/C12H16ClN3O2S/c13-10-6-11(16-12(15-10)8-3-4-8)14-7-9-2-1-5-19(9,17)18/h6,8-9H,1-5,7H2,(H,14,15,16)
InChIKeyBRBSSXJUKNLKKS-UHFFFAOYSA-N
MW301.80 g/mol
LogP2.00
Rot. Bonds4

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

6-chloro-2-cyclopropyl-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidin-4-amine (PubChem CID 81040901) has the molecular formula C12H16ClN3O2S and a molecular weight of 301.80 g/mol. Its IUPAC name is 6-chloro-2-cyclopropyl-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-2-cyclopropyl-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidin-4-amine
PubChem CID81040901
Molecular FormulaC12H16ClN3O2S
Molecular Weight301.80 g/mol
Exact Mass301.07
IUPAC Name6-chloro-2-cyclopropyl-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidin-4-amine
SMILESO=S1(=O)CCCC1CNc1cc(Cl)nc(C2CC2)n1
InChIInChI=1S/C12H16ClN3O2S/c13-10-6-11(16-12(15-10)8-3-4-8)14-7-9-2-1-5-19(9,17)18/h6,8-9H,1-5,7H2,(H,14,15,16)
InChIKeyBRBSSXJUKNLKKS-UHFFFAOYSA-N
XLogP2.00
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-cyclopropyl-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-2-cyclopropyl-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidin-4-amine (CID 81040901) is 6-chloro-2-cyclopropyl-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-2-cyclopropyl-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-2-cyclopropyl-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidin-4-amine is O=S1(=O)CCCC1CNc1cc(Cl)nc(C2CC2)n1.
What is the InChIKey of 6-chloro-2-cyclopropyl-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidin-4-amine?
The InChIKey is BRBSSXJUKNLKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2S/c13-10-6-11(16-12(15-10)8-3-4-8)14-7-9-2-1-5-19(9,17)18/h6,8-9H,1-5,7H2,(H,14,15,16).
What are the key properties of 6-chloro-2-cyclopropyl-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidin-4-amine?
6-chloro-2-cyclopropyl-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidin-4-amine has a molecular weight of 301.80 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-cyclopropyl-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 81040901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).