N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-chloro-3-methyl-1-benzofuran-2-carboxamide

C22H20ClFN4O3 — CID 70234361

IUPACN-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-chloro-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)c(C3(C)CC(=O)N(C)C(N)=N3)c2)oc2ccc(Cl)cc12
InChIInChI=1S/C22H20ClFN4O3/c1-11-14-8-12(23)4-7-17(14)31-19(11)20(30)26-13-5-6-16(24)15(9-13)22(2)10-18(29)28(3)21(25)27-22/h4-9H,10H2,1-3H3,(H2,25,27)(H,26,30)
InChIKeyRYFOIBLXCOBAEP-UHFFFAOYSA-N
MW442.88 g/mol
LogP4.18
Rot. Bonds3

About N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-chloro-3-methyl-1-benzofuran-2-carboxamide

N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-chloro-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 70234361) has the molecular formula C22H20ClFN4O3 and a molecular weight of 442.88 g/mol. Its IUPAC name is N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-chloro-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-chloro-3-methyl-1-benzofuran-2-carboxamide
PubChem CID70234361
Molecular FormulaC22H20ClFN4O3
Molecular Weight442.88 g/mol
Exact Mass442.12
IUPAC NameN-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-chloro-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)c(C3(C)CC(=O)N(C)C(N)=N3)c2)oc2ccc(Cl)cc12
InChIInChI=1S/C22H20ClFN4O3/c1-11-14-8-12(23)4-7-17(14)31-19(11)20(30)26-13-5-6-16(24)15(9-13)22(2)10-18(29)28(3)21(25)27-22/h4-9H,10H2,1-3H3,(H2,25,27)(H,26,30)
InChIKeyRYFOIBLXCOBAEP-UHFFFAOYSA-N
XLogP4.18
TPSA100.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-chloro-2-[(4-methylpiperazin-1-yl)methyl][1]benzofuro[3,2-d]pyrimidin-4(3H)-one
CID 135867984
5-chloro-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]-1-benzofuran-2-carboxamide
CID 9329209
N-(3-Chloro-4-fluorophenyl)-2-{[3-(2-methoxyethyl)-4-oxo-3,4-dihydro[1]benzofuro[3,2-D]pyrimidin-2-YL]sulfanyl}acetamide
CID 16010792
(R)-N-(2-(1-(4-fluorobenzyl)-3-methylpiperazine-4-carbonyl)-5-chlorobenzofuran-7-yl)acetamide
CID 44405203
5-chloro-N-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-1-benzofuran-2-carboxamide
CID 72713397
5-chloro-3-ethyl-N-[2-(4-morpholin-4-ylphenyl)ethyl]-1-benzofuran-2-carboxamide
CID 155565028
5-chloro-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-methyl-1-benzofuran-2-carboxamide
CID 986520
6-(5-chloro-1-benzofuran-2-carbonyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 57378812
6-(5-chloro-1-benzofuran-2-carbonyl)-3-methoxy-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 66685532
5-chloro-N-[4-(dimethylamino)benzyl]-3-methyl-N-(tetrahydrofuran-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 16014314
7-chloro-N-[2-(3-fluoroanilino)-2-oxoethyl]-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 16546584
5-chloro-3-ethyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1-benzofuran-2-carboxamide
CID 72713396

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-chloro-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-chloro-3-methyl-1-benzofuran-2-carboxamide (CID 70234361) is N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-chloro-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-chloro-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-chloro-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2ccc(F)c(C3(C)CC(=O)N(C)C(N)=N3)c2)oc2ccc(Cl)cc12.
What is the InChIKey of N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-chloro-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is RYFOIBLXCOBAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O3/c1-11-14-8-12(23)4-7-17(14)31-19(11)20(30)26-13-5-6-16(24)15(9-13)22(2)10-18(29)28(3)21(25)27-22/h4-9H,10H2,1-3H3,(H2,25,27)(H,26,30).
What are the key properties of N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-chloro-3-methyl-1-benzofuran-2-carboxamide?
N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-chloro-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 442.88 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-chloro-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 70234361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).