tert-butyl N-[1-[4-[4-amino-5-(2,3-dichlorophenyl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]piperazin-1-yl]-3-pyridin-4-ylpropan-2-yl]carbamate

C28H35Cl2N7O3S — CID 175603039

About tert-butyl N-[1-[4-[4-amino-5-(2,3-dichlorophenyl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]piperazin-1-yl]-3-pyridin-4-ylpropan-2-yl]carbamate

tert-butyl N-[1-[4-[4-amino-5-(2,3-dichlorophenyl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]piperazin-1-yl]-3-pyridin-4-ylpropan-2-yl]carbamate (PubChem CID 175603039) has the molecular formula C28H35Cl2N7O3S and a molecular weight of 620.61 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[4-amino-5-(2,3-dichlorophenyl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]piperazin-1-yl]-3-pyridin-4-ylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[4-amino-5-(2,3-dichlorophenyl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]piperazin-1-yl]-3-pyridin-4-ylpropan-2-yl]carbamate
• PubChem CID: 175603039
• Molecular Formula: C28H35Cl2N7O3S
• Molecular Weight: 620.61 g/mol
• Exact Mass: 619.19
• IUPAC Name: tert-butyl N-[1-[4-[4-amino-5-(2,3-dichlorophenyl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]piperazin-1-yl]-3-pyridin-4-ylpropan-2-yl]carbamate
• SMILES: Cn1c(N2CCN(CC(Cc3ccncc3)NC(=O)OC(C)(C)C)CC2)nc(N)c(Sc2cccc(Cl)c2Cl)c1=O
• InChI: InChI=1S/C28H35Cl2N7O3S/c1-28(2,3)40-27(39)33-19(16-18-8-10-32-11-9-18)17-36-12-14-37(15-13-36)26-34-24(31)23(25(38)35(26)4)41-21-7-5-6-20(29)22(21)30/h5-11,19H,12-17,31H2,1-4H3,(H,33,39)
• InChIKey: FXHOAYMKAUYXBK-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 118.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.61
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[4-amino-5-(2,3-dichlorophenyl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]piperazin-1-yl]-3-pyridin-4-ylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[4-amino-5-(2,3-dichlorophenyl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]piperazin-1-yl]-3-pyridin-4-ylpropan-2-yl]carbamate (CID 175603039) is tert-butyl N-[1-[4-[4-amino-5-(2,3-dichlorophenyl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]piperazin-1-yl]-3-pyridin-4-ylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-[4-amino-5-(2,3-dichlorophenyl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]piperazin-1-yl]-3-pyridin-4-ylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-[4-amino-5-(2,3-dichlorophenyl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]piperazin-1-yl]-3-pyridin-4-ylpropan-2-yl]carbamate is Cn1c(N2CCN(CC(Cc3ccncc3)NC(=O)OC(C)(C)C)CC2)nc(N)c(Sc2cccc(Cl)c2Cl)c1=O.

What is the InChIKey of tert-butyl N-[1-[4-[4-amino-5-(2,3-dichlorophenyl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]piperazin-1-yl]-3-pyridin-4-ylpropan-2-yl]carbamate?

The InChIKey is FXHOAYMKAUYXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl2N7O3S/c1-28(2,3)40-27(39)33-19(16-18-8-10-32-11-9-18)17-36-12-14-37(15-13-36)26-34-24(31)23(25(38)35(26)4)41-21-7-5-6-20(29)22(21)30/h5-11,19H,12-17,31H2,1-4H3,(H,33,39).

What are the key properties of tert-butyl N-[1-[4-[4-amino-5-(2,3-dichlorophenyl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]piperazin-1-yl]-3-pyridin-4-ylpropan-2-yl]carbamate?

tert-butyl N-[1-[4-[4-amino-5-(2,3-dichlorophenyl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]piperazin-1-yl]-3-pyridin-4-ylpropan-2-yl]carbamate has a molecular weight of 620.61 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[4-amino-5-(2,3-dichlorophenyl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]piperazin-1-yl]-3-pyridin-4-ylpropan-2-yl]carbamate is sourced from PubChem (CID 175603039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).