(3S,4R)-4-[[5-chloro-4-(1-ethyl-9-fluoro-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]oxan-3-ol

C21H24ClFN6O2 — CID 176882827

IUPAC(3S,4R)-4-[[5-chloro-4-(1-ethyl-9-fluoro-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]oxan-3-ol
SMILESCCN1CCCn2c1nc1c(F)cc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)cc12
InChIInChI=1S/C21H24ClFN6O2/c1-2-28-5-3-6-29-16-9-12(8-14(23)19(16)27-21(28)29)18-13(22)10-24-20(26-18)25-15-4-7-31-11-17(15)30/h8-10,15,17,30H,2-7,11H2,1H3,(H,24,25,26)/t15-,17-/m1/s1
InChIKeyQIAQAOFZHDISBM-NVXWUHKLSA-N
MW446.91 g/mol
LogP3.08
Rot. Bonds4

About (3S,4R)-4-[[5-chloro-4-(1-ethyl-9-fluoro-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]oxan-3-ol

(3S,4R)-4-[[5-chloro-4-(1-ethyl-9-fluoro-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]oxan-3-ol (PubChem CID 176882827) has the molecular formula C21H24ClFN6O2 and a molecular weight of 446.91 g/mol. Its IUPAC name is (3S,4R)-4-[[5-chloro-4-(1-ethyl-9-fluoro-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]oxan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[[5-chloro-4-(1-ethyl-9-fluoro-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]oxan-3-ol
PubChem CID176882827
Molecular FormulaC21H24ClFN6O2
Molecular Weight446.91 g/mol
Exact Mass446.16
IUPAC Name(3S,4R)-4-[[5-chloro-4-(1-ethyl-9-fluoro-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]oxan-3-ol
SMILESCCN1CCCn2c1nc1c(F)cc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)cc12
InChIInChI=1S/C21H24ClFN6O2/c1-2-28-5-3-6-29-16-9-12(8-14(23)19(16)27-21(28)29)18-13(22)10-24-20(26-18)25-15-4-7-31-11-17(15)30/h8-10,15,17,30H,2-7,11H2,1H3,(H,24,25,26)/t15-,17-/m1/s1
InChIKeyQIAQAOFZHDISBM-NVXWUHKLSA-N
XLogP3.08
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,4R)-4-[[5-chloro-4-(1-ethyl-9-fluoro-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]oxan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[5-chloro-4-(1-ethyl-9-fluoro-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]oxan-3-ol?
The IUPAC name of (3S,4R)-4-[[5-chloro-4-(1-ethyl-9-fluoro-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]oxan-3-ol (CID 176882827) is (3S,4R)-4-[[5-chloro-4-(1-ethyl-9-fluoro-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]oxan-3-ol.
What is the SMILES notation for (3S,4R)-4-[[5-chloro-4-(1-ethyl-9-fluoro-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]oxan-3-ol?
The canonical SMILES for (3S,4R)-4-[[5-chloro-4-(1-ethyl-9-fluoro-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]oxan-3-ol is CCN1CCCn2c1nc1c(F)cc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)cc12.
What is the InChIKey of (3S,4R)-4-[[5-chloro-4-(1-ethyl-9-fluoro-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]oxan-3-ol?
The InChIKey is QIAQAOFZHDISBM-NVXWUHKLSA-N. The full InChI is InChI=1S/C21H24ClFN6O2/c1-2-28-5-3-6-29-16-9-12(8-14(23)19(16)27-21(28)29)18-13(22)10-24-20(26-18)25-15-4-7-31-11-17(15)30/h8-10,15,17,30H,2-7,11H2,1H3,(H,24,25,26)/t15-,17-/m1/s1.
What are the key properties of (3S,4R)-4-[[5-chloro-4-(1-ethyl-9-fluoro-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]oxan-3-ol?
(3S,4R)-4-[[5-chloro-4-(1-ethyl-9-fluoro-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]oxan-3-ol has a molecular weight of 446.91 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[5-chloro-4-(1-ethyl-9-fluoro-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]oxan-3-ol is sourced from PubChem (CID 176882827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).