3-chloro-N-[3-[(2,4-dioxo-6-pyrimidin-2-yloxy-1H-quinazolin-3-yl)methyl]phenyl]propanamide

C22H18ClN5O4 — CID 155807713

IUPAC3-chloro-N-[3-[(2,4-dioxo-6-pyrimidin-2-yloxy-1H-quinazolin-3-yl)methyl]phenyl]propanamide
SMILESO=C(CCCl)Nc1cccc(Cn2c(=O)[nH]c3ccc(Oc4ncccn4)cc3c2=O)c1
InChIInChI=1S/C22H18ClN5O4/c23-8-7-19(29)26-15-4-1-3-14(11-15)13-28-20(30)17-12-16(5-6-18(17)27-22(28)31)32-21-24-9-2-10-25-21/h1-6,9-12H,7-8,13H2,(H,26,29)(H,27,31)
InChIKeyIUUUQVIPLVNABQ-UHFFFAOYSA-N
MW451.87 g/mol
LogP2.89
Rot. Bonds7

About 3-chloro-N-[3-[(2,4-dioxo-6-pyrimidin-2-yloxy-1H-quinazolin-3-yl)methyl]phenyl]propanamide

3-chloro-N-[3-[(2,4-dioxo-6-pyrimidin-2-yloxy-1H-quinazolin-3-yl)methyl]phenyl]propanamide (PubChem CID 155807713) has the molecular formula C22H18ClN5O4 and a molecular weight of 451.87 g/mol. Its IUPAC name is 3-chloro-N-[3-[(2,4-dioxo-6-pyrimidin-2-yloxy-1H-quinazolin-3-yl)methyl]phenyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[3-[(2,4-dioxo-6-pyrimidin-2-yloxy-1H-quinazolin-3-yl)methyl]phenyl]propanamide
PubChem CID155807713
Molecular FormulaC22H18ClN5O4
Molecular Weight451.87 g/mol
Exact Mass451.10
IUPAC Name3-chloro-N-[3-[(2,4-dioxo-6-pyrimidin-2-yloxy-1H-quinazolin-3-yl)methyl]phenyl]propanamide
SMILESO=C(CCCl)Nc1cccc(Cn2c(=O)[nH]c3ccc(Oc4ncccn4)cc3c2=O)c1
InChIInChI=1S/C22H18ClN5O4/c23-8-7-19(29)26-15-4-1-3-14(11-15)13-28-20(30)17-12-16(5-6-18(17)27-22(28)31)32-21-24-9-2-10-25-21/h1-6,9-12H,7-8,13H2,(H,26,29)(H,27,31)
InChIKeyIUUUQVIPLVNABQ-UHFFFAOYSA-N
XLogP2.89
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.87
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethoxyphenyl)-3-[3-[(2,4-dioxo-6-pyrimidin-2-yloxy-1H-quinazolin-3-yl)methyl]phenyl]urea
CID 155812392
3-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-6-phenoxy-1H-quinazoline-2,4-dione
CID 166357701
N-(3-chlorophenyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 4973826
2-[3-[(2-oxo-3H-benzimidazol-1-yl)methyl]phenyl]-N-pyridin-3-ylacetamide
CID 166828786
3-chloro-N-(3-methoxyphenyl)propanamide
CID 2785756
N-(3-chlorophenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)acetamide
CID 4973865
4-pyridin-2-yl-N-(3-pyrimidin-2-yloxyphenyl)butanamide
CID 75371190
N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 37359882
3-[(4-methoxyphenyl)methyl]-6-methyl-1H-quinazoline-2,4-dione
CID 22449593
3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 4903112
N-(3,5-dichlorophenyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 4904089
2-(2,4-dioxo-1H-quinazolin-3-yl)-N-(4-phenoxyphenyl)acetamide
CID 4975182

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[(2,4-dioxo-6-pyrimidin-2-yloxy-1H-quinazolin-3-yl)methyl]phenyl]propanamide?
The IUPAC name of 3-chloro-N-[3-[(2,4-dioxo-6-pyrimidin-2-yloxy-1H-quinazolin-3-yl)methyl]phenyl]propanamide (CID 155807713) is 3-chloro-N-[3-[(2,4-dioxo-6-pyrimidin-2-yloxy-1H-quinazolin-3-yl)methyl]phenyl]propanamide.
What is the SMILES notation for 3-chloro-N-[3-[(2,4-dioxo-6-pyrimidin-2-yloxy-1H-quinazolin-3-yl)methyl]phenyl]propanamide?
The canonical SMILES for 3-chloro-N-[3-[(2,4-dioxo-6-pyrimidin-2-yloxy-1H-quinazolin-3-yl)methyl]phenyl]propanamide is O=C(CCCl)Nc1cccc(Cn2c(=O)[nH]c3ccc(Oc4ncccn4)cc3c2=O)c1.
What is the InChIKey of 3-chloro-N-[3-[(2,4-dioxo-6-pyrimidin-2-yloxy-1H-quinazolin-3-yl)methyl]phenyl]propanamide?
The InChIKey is IUUUQVIPLVNABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O4/c23-8-7-19(29)26-15-4-1-3-14(11-15)13-28-20(30)17-12-16(5-6-18(17)27-22(28)31)32-21-24-9-2-10-25-21/h1-6,9-12H,7-8,13H2,(H,26,29)(H,27,31).
What are the key properties of 3-chloro-N-[3-[(2,4-dioxo-6-pyrimidin-2-yloxy-1H-quinazolin-3-yl)methyl]phenyl]propanamide?
3-chloro-N-[3-[(2,4-dioxo-6-pyrimidin-2-yloxy-1H-quinazolin-3-yl)methyl]phenyl]propanamide has a molecular weight of 451.87 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[(2,4-dioxo-6-pyrimidin-2-yloxy-1H-quinazolin-3-yl)methyl]phenyl]propanamide is sourced from PubChem (CID 155807713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).