N-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]pent-4-enamide

C18H18ClN3O2 — CID 42468137

IUPACN-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]pent-4-enamide
SMILESC=CCCC(=O)NC[C@H]1Cc2cc(-c3cncnc3)cc(Cl)c2O1
InChIInChI=1S/C18H18ClN3O2/c1-2-3-4-17(23)22-10-15-6-13-5-12(7-16(19)18(13)24-15)14-8-20-11-21-9-14/h2,5,7-9,11,15H,1,3-4,6,10H2,(H,22,23)/t15-/m1/s1
InChIKeyXWUBKTVDCQYLIR-OAHLLOKOSA-N
MW343.81 g/mol
LogP3.18
Rot. Bonds6

About N-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]pent-4-enamide

N-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]pent-4-enamide (PubChem CID 42468137) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is N-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]pent-4-enamide.

Molecular Properties

Compound NameN-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]pent-4-enamide
PubChem CID42468137
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC NameN-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]pent-4-enamide
SMILESC=CCCC(=O)NC[C@H]1Cc2cc(-c3cncnc3)cc(Cl)c2O1
InChIInChI=1S/C18H18ClN3O2/c1-2-3-4-17(23)22-10-15-6-13-5-12(7-16(19)18(13)24-15)14-8-20-11-21-9-14/h2,5,7-9,11,15H,1,3-4,6,10H2,(H,22,23)/t15-/m1/s1
InChIKeyXWUBKTVDCQYLIR-OAHLLOKOSA-N
XLogP3.18
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]pent-4-enamide?
The IUPAC name of N-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]pent-4-enamide (CID 42468137) is N-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]pent-4-enamide.
What is the SMILES notation for N-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]pent-4-enamide?
The canonical SMILES for N-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]pent-4-enamide is C=CCCC(=O)NC[C@H]1Cc2cc(-c3cncnc3)cc(Cl)c2O1.
What is the InChIKey of N-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]pent-4-enamide?
The InChIKey is XWUBKTVDCQYLIR-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c1-2-3-4-17(23)22-10-15-6-13-5-12(7-16(19)18(13)24-15)14-8-20-11-21-9-14/h2,5,7-9,11,15H,1,3-4,6,10H2,(H,22,23)/t15-/m1/s1.
What are the key properties of N-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]pent-4-enamide?
N-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]pent-4-enamide has a molecular weight of 343.81 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]pent-4-enamide is sourced from PubChem (CID 42468137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).