N-[(2-chlorophenyl)methyl]-4-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)butanamide

C21H22ClN3O5 — CID 15988240

IUPACN-[(2-chlorophenyl)methyl]-4-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)butanamide
SMILESCOc1cc2[nH]c(=O)n(CCCC(=O)NCc3ccccc3Cl)c(=O)c2cc1OC
InChIInChI=1S/C21H22ClN3O5/c1-29-17-10-14-16(11-18(17)30-2)24-21(28)25(20(14)27)9-5-8-19(26)23-12-13-6-3-4-7-15(13)22/h3-4,6-7,10-11H,5,8-9,12H2,1-2H3,(H,23,26)(H,24,28)
InChIKeyOSTNKSWYMIUVRD-UHFFFAOYSA-N
MW431.88 g/mol
LogP2.46
Rot. Bonds8

About N-[(2-chlorophenyl)methyl]-4-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)butanamide

N-[(2-chlorophenyl)methyl]-4-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)butanamide (PubChem CID 15988240) has the molecular formula C21H22ClN3O5 and a molecular weight of 431.88 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)butanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-4-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)butanamide
PubChem CID15988240
Molecular FormulaC21H22ClN3O5
Molecular Weight431.88 g/mol
Exact Mass431.12
IUPAC NameN-[(2-chlorophenyl)methyl]-4-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)butanamide
SMILESCOc1cc2[nH]c(=O)n(CCCC(=O)NCc3ccccc3Cl)c(=O)c2cc1OC
InChIInChI=1S/C21H22ClN3O5/c1-29-17-10-14-16(11-18(17)30-2)24-21(28)25(20(14)27)9-5-8-19(26)23-12-13-6-3-4-7-15(13)22/h3-4,6-7,10-11H,5,8-9,12H2,1-2H3,(H,23,26)(H,24,28)
InChIKeyOSTNKSWYMIUVRD-UHFFFAOYSA-N
XLogP2.46
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-4-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)butanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-4-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)butanamide (CID 15988240) is N-[(2-chlorophenyl)methyl]-4-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)butanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-4-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)butanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)butanamide is COc1cc2[nH]c(=O)n(CCCC(=O)NCc3ccccc3Cl)c(=O)c2cc1OC.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-4-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)butanamide?
The InChIKey is OSTNKSWYMIUVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5/c1-29-17-10-14-16(11-18(17)30-2)24-21(28)25(20(14)27)9-5-8-19(26)23-12-13-6-3-4-7-15(13)22/h3-4,6-7,10-11H,5,8-9,12H2,1-2H3,(H,23,26)(H,24,28).
What are the key properties of N-[(2-chlorophenyl)methyl]-4-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)butanamide?
N-[(2-chlorophenyl)methyl]-4-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)butanamide has a molecular weight of 431.88 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-4-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)butanamide is sourced from PubChem (CID 15988240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).