tert-butyl N-cyclopropyl-N-[6-[[3-(2-hydroxyethoxy)cyclopentyl]amino]-5-nitro-2-propylsulfanylpyrimidin-4-yl]carbamate;1,2-difluorobenzene

C28H39F2N5O6S — CID 144552810

About tert-butyl N-cyclopropyl-N-[6-[[3-(2-hydroxyethoxy)cyclopentyl]amino]-5-nitro-2-propylsulfanylpyrimidin-4-yl]carbamate;1,2-difluorobenzene

tert-butyl N-cyclopropyl-N-[6-[[3-(2-hydroxyethoxy)cyclopentyl]amino]-5-nitro-2-propylsulfanylpyrimidin-4-yl]carbamate;1,2-difluorobenzene (PubChem CID 144552810) has the molecular formula C28H39F2N5O6S and a molecular weight of 611.71 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[6-[[3-(2-hydroxyethoxy)cyclopentyl]amino]-5-nitro-2-propylsulfanylpyrimidin-4-yl]carbamate;1,2-difluorobenzene.

Molecular Properties

• Compound Name: tert-butyl N-cyclopropyl-N-[6-[[3-(2-hydroxyethoxy)cyclopentyl]amino]-5-nitro-2-propylsulfanylpyrimidin-4-yl]carbamate;1,2-difluorobenzene
• PubChem CID: 144552810
• Molecular Formula: C28H39F2N5O6S
• Molecular Weight: 611.71 g/mol
• Exact Mass: 611.26
• IUPAC Name: tert-butyl N-cyclopropyl-N-[6-[[3-(2-hydroxyethoxy)cyclopentyl]amino]-5-nitro-2-propylsulfanylpyrimidin-4-yl]carbamate;1,2-difluorobenzene
• SMILES: CCCSc1nc(NC2CCC(OCCO)C2)c([N+](=O)[O-])c(N(C(=O)OC(C)(C)C)C2CC2)n1.Fc1ccccc1F
• InChI: InChI=1S/C22H35N5O6S.C6H4F2/c1-5-12-34-20-24-18(23-14-6-9-16(13-14)32-11-10-28)17(27(30)31)19(25-20)26(15-7-8-15)21(29)33-22(2,3)4;7-5-3-1-2-4-6(5)8/h14-16,28H,5-13H2,1-4H3,(H,23,24,25);1-4H
• InChIKey: XWKZVMOBWMNPCZ-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 139.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.71
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[6-[[3-(2-hydroxyethoxy)cyclopentyl]amino]-5-nitro-2-propylsulfanylpyrimidin-4-yl]carbamate;1,2-difluorobenzene?

The IUPAC name of tert-butyl N-cyclopropyl-N-[6-[[3-(2-hydroxyethoxy)cyclopentyl]amino]-5-nitro-2-propylsulfanylpyrimidin-4-yl]carbamate;1,2-difluorobenzene (CID 144552810) is tert-butyl N-cyclopropyl-N-[6-[[3-(2-hydroxyethoxy)cyclopentyl]amino]-5-nitro-2-propylsulfanylpyrimidin-4-yl]carbamate;1,2-difluorobenzene.

What is the SMILES notation for tert-butyl N-cyclopropyl-N-[6-[[3-(2-hydroxyethoxy)cyclopentyl]amino]-5-nitro-2-propylsulfanylpyrimidin-4-yl]carbamate;1,2-difluorobenzene?

The canonical SMILES for tert-butyl N-cyclopropyl-N-[6-[[3-(2-hydroxyethoxy)cyclopentyl]amino]-5-nitro-2-propylsulfanylpyrimidin-4-yl]carbamate;1,2-difluorobenzene is CCCSc1nc(NC2CCC(OCCO)C2)c([N+](=O)[O-])c(N(C(=O)OC(C)(C)C)C2CC2)n1.Fc1ccccc1F.

What is the InChIKey of tert-butyl N-cyclopropyl-N-[6-[[3-(2-hydroxyethoxy)cyclopentyl]amino]-5-nitro-2-propylsulfanylpyrimidin-4-yl]carbamate;1,2-difluorobenzene?

The InChIKey is XWKZVMOBWMNPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O6S.C6H4F2/c1-5-12-34-20-24-18(23-14-6-9-16(13-14)32-11-10-28)17(27(30)31)19(25-20)26(15-7-8-15)21(29)33-22(2,3)4;7-5-3-1-2-4-6(5)8/h14-16,28H,5-13H2,1-4H3,(H,23,24,25);1-4H.

What are the key properties of tert-butyl N-cyclopropyl-N-[6-[[3-(2-hydroxyethoxy)cyclopentyl]amino]-5-nitro-2-propylsulfanylpyrimidin-4-yl]carbamate;1,2-difluorobenzene?

tert-butyl N-cyclopropyl-N-[6-[[3-(2-hydroxyethoxy)cyclopentyl]amino]-5-nitro-2-propylsulfanylpyrimidin-4-yl]carbamate;1,2-difluorobenzene has a molecular weight of 611.71 g/mol, XLogP of 6.10, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-cyclopropyl-N-[6-[[3-(2-hydroxyethoxy)cyclopentyl]amino]-5-nitro-2-propylsulfanylpyrimidin-4-yl]carbamate;1,2-difluorobenzene is sourced from PubChem (CID 144552810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).