(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-chlorophenyl)ethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C18H20Cl2N4O3 — CID 71593254

About (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-chlorophenyl)ethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-chlorophenyl)ethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 71593254) has the molecular formula C18H20Cl2N4O3 and a molecular weight of 411.29 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-chlorophenyl)ethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-chlorophenyl)ethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
• PubChem CID: 71593254
• Molecular Formula: C18H20Cl2N4O3
• Molecular Weight: 411.29 g/mol
• Exact Mass: 410.09
• IUPAC Name: (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-chlorophenyl)ethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
• SMILES: Nc1nc(Cl)c(C=Cc2ccccc2Cl)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
• InChI: InChI=1S/C18H20Cl2N4O3/c19-12-4-2-1-3-9(12)5-6-11-16(20)23-18(21)24-17(11)22-13-7-10(8-25)14(26)15(13)27/h1-6,10,13-15,25-27H,7-8H2,(H3,21,22,23,24)/t10-,13-,14-,15+/m1/s1
• InChIKey: SFRWAWNNVHJTCS-QZKOUSHUSA-N
• XLogP: 2.05
• TPSA: 124.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.29
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-chlorophenyl)ethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

The IUPAC name of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-chlorophenyl)ethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 71593254) is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-chlorophenyl)ethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

What is the SMILES notation for (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-chlorophenyl)ethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

The canonical SMILES for (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-chlorophenyl)ethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Nc1nc(Cl)c(C=Cc2ccccc2Cl)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1.

What is the InChIKey of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-chlorophenyl)ethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

The InChIKey is SFRWAWNNVHJTCS-QZKOUSHUSA-N. The full InChI is InChI=1S/C18H20Cl2N4O3/c19-12-4-2-1-3-9(12)5-6-11-16(20)23-18(21)24-17(11)22-13-7-10(8-25)14(26)15(13)27/h1-6,10,13-15,25-27H,7-8H2,(H3,21,22,23,24)/t10-,13-,14-,15+/m1/s1.

What are the key properties of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-chlorophenyl)ethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-chlorophenyl)ethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 411.29 g/mol, XLogP of 2.05, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-chlorophenyl)ethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 71593254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).