4-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide

C24H28ClN5O3 — CID 3237124

IUPAC4-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide
SMILESO=C(CCCn1c(=O)[nH]c2cc(Cl)ccc2c1=O)NCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H28ClN5O3/c25-18-8-9-20-21(17-18)27-24(33)30(23(20)32)11-4-7-22(31)26-10-12-28-13-15-29(16-14-28)19-5-2-1-3-6-19/h1-3,5-6,8-9,17H,4,7,10-16H2,(H,26,31)(H,27,33)
InChIKeyLRRZMZKYAFQKNZ-UHFFFAOYSA-N
MW469.97 g/mol
LogP2.06
Rot. Bonds8

About 4-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide

4-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide (PubChem CID 3237124) has the molecular formula C24H28ClN5O3 and a molecular weight of 469.97 g/mol. Its IUPAC name is 4-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide.

Molecular Properties

Compound Name4-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide
PubChem CID3237124
Molecular FormulaC24H28ClN5O3
Molecular Weight469.97 g/mol
Exact Mass469.19
IUPAC Name4-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide
SMILESO=C(CCCn1c(=O)[nH]c2cc(Cl)ccc2c1=O)NCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H28ClN5O3/c25-18-8-9-20-21(17-18)27-24(33)30(23(20)32)11-4-7-22(31)26-10-12-28-13-15-29(16-14-28)19-5-2-1-3-6-19/h1-3,5-6,8-9,17H,4,7,10-16H2,(H,26,31)(H,27,33)
InChIKeyLRRZMZKYAFQKNZ-UHFFFAOYSA-N
XLogP2.06
TPSA90.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide?
The IUPAC name of 4-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide (CID 3237124) is 4-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide.
What is the SMILES notation for 4-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide?
The canonical SMILES for 4-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide is O=C(CCCn1c(=O)[nH]c2cc(Cl)ccc2c1=O)NCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 4-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide?
The InChIKey is LRRZMZKYAFQKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O3/c25-18-8-9-20-21(17-18)27-24(33)30(23(20)32)11-4-7-22(31)26-10-12-28-13-15-29(16-14-28)19-5-2-1-3-6-19/h1-3,5-6,8-9,17H,4,7,10-16H2,(H,26,31)(H,27,33).
What are the key properties of 4-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide?
4-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide has a molecular weight of 469.97 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide is sourced from PubChem (CID 3237124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).