N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide

C21H18ClN3O2 — CID 42190161

IUPACN-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC[C@@H]2Cc3cc(-c4cncnc4)cc(Cl)c3O2)c1
InChIInChI=1S/C21H18ClN3O2/c1-13-3-2-4-14(5-13)21(26)25-11-18-7-16-6-15(8-19(22)20(16)27-18)17-9-23-12-24-10-17/h2-6,8-10,12,18H,7,11H2,1H3,(H,25,26)/t18-/m0/s1
InChIKeyCKRQUPRJWVXONE-SFHVURJKSA-N
MW379.85 g/mol
LogP3.84
Rot. Bonds4

About N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide

N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide (PubChem CID 42190161) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide
PubChem CID42190161
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC NameN-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC[C@@H]2Cc3cc(-c4cncnc4)cc(Cl)c3O2)c1
InChIInChI=1S/C21H18ClN3O2/c1-13-3-2-4-14(5-13)21(26)25-11-18-7-16-6-15(8-19(22)20(16)27-18)17-9-23-12-24-10-17/h2-6,8-10,12,18H,7,11H2,1H3,(H,25,26)/t18-/m0/s1
InChIKeyCKRQUPRJWVXONE-SFHVURJKSA-N
XLogP3.84
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide with MolForge

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Related Compounds

N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-3-carboxamide
CID 42339954
N-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 42239703
N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-(4-methylpiperazin-1-yl)benzamide
CID 42429184
3-(3-methylphenyl)-N-[[(2R)-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
CID 42246342
N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(4-methylphenoxy)acetamide
CID 45171388
N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,2-diphenylacetamide
CID 42318020
N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-(4-methoxyphenyl)furan-2-carboxamide
CID 45173766
N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-cyclopentylacetamide
CID 45190040
N-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 42236581
N-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]pent-4-enamide
CID 42468137
methyl 3-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamoyl]benzoate
CID 45234496
methyl 3-[2-[[(4-acetamidobenzoyl)amino]methyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate
CID 45189028

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide?
The IUPAC name of N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide (CID 42190161) is N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide.
What is the SMILES notation for N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide?
The canonical SMILES for N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide is Cc1cccc(C(=O)NC[C@@H]2Cc3cc(-c4cncnc4)cc(Cl)c3O2)c1.
What is the InChIKey of N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide?
The InChIKey is CKRQUPRJWVXONE-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18ClN3O2/c1-13-3-2-4-14(5-13)21(26)25-11-18-7-16-6-15(8-19(22)20(16)27-18)17-9-23-12-24-10-17/h2-6,8-10,12,18H,7,11H2,1H3,(H,25,26)/t18-/m0/s1.
What are the key properties of N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide?
N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide has a molecular weight of 379.85 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide is sourced from PubChem (CID 42190161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).