1-(5-chloropyrimidin-2-yl)-N-[4-(1-cyclopropylcyclopropyl)-5-(1,4-dioxan-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide

C20H27ClN6O4S — CID 155052364

IUPAC1-(5-chloropyrimidin-2-yl)-N-[4-(1-cyclopropylcyclopropyl)-5-(1,4-dioxan-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide
SMILESCOC(c1ncc(Cl)cn1)C(C)S(=O)Nc1nnc(C2COCCO2)n1C1(C2CC2)CC1
InChIInChI=1S/C20H27ClN6O4S/c1-12(16(29-2)17-22-9-14(21)10-23-17)32(28)26-19-25-24-18(15-11-30-7-8-31-15)27(19)20(5-6-20)13-3-4-13/h9-10,12-13,15-16H,3-8,11H2,1-2H3,(H,25,26)
InChIKeyCQMRDUNIEDCNLM-UHFFFAOYSA-N
MW482.99 g/mol
LogP2.56
Rot. Bonds9

About 1-(5-chloropyrimidin-2-yl)-N-[4-(1-cyclopropylcyclopropyl)-5-(1,4-dioxan-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide

1-(5-chloropyrimidin-2-yl)-N-[4-(1-cyclopropylcyclopropyl)-5-(1,4-dioxan-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide (PubChem CID 155052364) has the molecular formula C20H27ClN6O4S and a molecular weight of 482.99 g/mol. Its IUPAC name is 1-(5-chloropyrimidin-2-yl)-N-[4-(1-cyclopropylcyclopropyl)-5-(1,4-dioxan-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide.

Molecular Properties

Compound Name1-(5-chloropyrimidin-2-yl)-N-[4-(1-cyclopropylcyclopropyl)-5-(1,4-dioxan-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide
PubChem CID155052364
Molecular FormulaC20H27ClN6O4S
Molecular Weight482.99 g/mol
Exact Mass482.15
IUPAC Name1-(5-chloropyrimidin-2-yl)-N-[4-(1-cyclopropylcyclopropyl)-5-(1,4-dioxan-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide
SMILESCOC(c1ncc(Cl)cn1)C(C)S(=O)Nc1nnc(C2COCCO2)n1C1(C2CC2)CC1
InChIInChI=1S/C20H27ClN6O4S/c1-12(16(29-2)17-22-9-14(21)10-23-17)32(28)26-19-25-24-18(15-11-30-7-8-31-15)27(19)20(5-6-20)13-3-4-13/h9-10,12-13,15-16H,3-8,11H2,1-2H3,(H,25,26)
InChIKeyCQMRDUNIEDCNLM-UHFFFAOYSA-N
XLogP2.56
TPSA113.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.99
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-(5-chloropyrimidin-2-yl)-N-[4-(1-cyclopropylcyclopropyl)-5-(1,4-dioxan-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[4-(1-cyclopropylcyclopropyl)-5-(1,4-dioxan-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide?
The IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[4-(1-cyclopropylcyclopropyl)-5-(1,4-dioxan-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide (CID 155052364) is 1-(5-chloropyrimidin-2-yl)-N-[4-(1-cyclopropylcyclopropyl)-5-(1,4-dioxan-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide.
What is the SMILES notation for 1-(5-chloropyrimidin-2-yl)-N-[4-(1-cyclopropylcyclopropyl)-5-(1,4-dioxan-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide?
The canonical SMILES for 1-(5-chloropyrimidin-2-yl)-N-[4-(1-cyclopropylcyclopropyl)-5-(1,4-dioxan-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide is COC(c1ncc(Cl)cn1)C(C)S(=O)Nc1nnc(C2COCCO2)n1C1(C2CC2)CC1.
What is the InChIKey of 1-(5-chloropyrimidin-2-yl)-N-[4-(1-cyclopropylcyclopropyl)-5-(1,4-dioxan-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide?
The InChIKey is CQMRDUNIEDCNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN6O4S/c1-12(16(29-2)17-22-9-14(21)10-23-17)32(28)26-19-25-24-18(15-11-30-7-8-31-15)27(19)20(5-6-20)13-3-4-13/h9-10,12-13,15-16H,3-8,11H2,1-2H3,(H,25,26).
What are the key properties of 1-(5-chloropyrimidin-2-yl)-N-[4-(1-cyclopropylcyclopropyl)-5-(1,4-dioxan-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide?
1-(5-chloropyrimidin-2-yl)-N-[4-(1-cyclopropylcyclopropyl)-5-(1,4-dioxan-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide has a molecular weight of 482.99 g/mol, XLogP of 2.56, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloropyrimidin-2-yl)-N-[4-(1-cyclopropylcyclopropyl)-5-(1,4-dioxan-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide is sourced from PubChem (CID 155052364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).