1-(3,5-dimethoxyphenyl)-3-[3-[(2,4-dioxo-6-pyrimidin-2-yloxy-1H-quinazolin-3-yl)methyl]phenyl]urea

C28H24N6O6 — CID 155812392

IUPAC1-(3,5-dimethoxyphenyl)-3-[3-[(2,4-dioxo-6-pyrimidin-2-yloxy-1H-quinazolin-3-yl)methyl]phenyl]urea
SMILESCOc1cc(NC(=O)Nc2cccc(Cn3c(=O)[nH]c4ccc(Oc5ncccn5)cc4c3=O)c2)cc(OC)c1
InChIInChI=1S/C28H24N6O6/c1-38-21-12-19(13-22(14-21)39-2)32-26(36)31-18-6-3-5-17(11-18)16-34-25(35)23-15-20(7-8-24(23)33-28(34)37)40-27-29-9-4-10-30-27/h3-15H,16H2,1-2H3,(H,33,37)(H2,31,32,36)
InChIKeyHPRVTOLKKUAZRD-UHFFFAOYSA-N
MW540.54 g/mol
LogP3.98
Rot. Bonds8

About 1-(3,5-dimethoxyphenyl)-3-[3-[(2,4-dioxo-6-pyrimidin-2-yloxy-1H-quinazolin-3-yl)methyl]phenyl]urea

1-(3,5-dimethoxyphenyl)-3-[3-[(2,4-dioxo-6-pyrimidin-2-yloxy-1H-quinazolin-3-yl)methyl]phenyl]urea (PubChem CID 155812392) has the molecular formula C28H24N6O6 and a molecular weight of 540.54 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-[3-[(2,4-dioxo-6-pyrimidin-2-yloxy-1H-quinazolin-3-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-[3-[(2,4-dioxo-6-pyrimidin-2-yloxy-1H-quinazolin-3-yl)methyl]phenyl]urea
PubChem CID155812392
Molecular FormulaC28H24N6O6
Molecular Weight540.54 g/mol
Exact Mass540.18
IUPAC Name1-(3,5-dimethoxyphenyl)-3-[3-[(2,4-dioxo-6-pyrimidin-2-yloxy-1H-quinazolin-3-yl)methyl]phenyl]urea
SMILESCOc1cc(NC(=O)Nc2cccc(Cn3c(=O)[nH]c4ccc(Oc5ncccn5)cc4c3=O)c2)cc(OC)c1
InChIInChI=1S/C28H24N6O6/c1-38-21-12-19(13-22(14-21)39-2)32-26(36)31-18-6-3-5-17(11-18)16-34-25(35)23-15-20(7-8-24(23)33-28(34)37)40-27-29-9-4-10-30-27/h3-15H,16H2,1-2H3,(H,33,37)(H2,31,32,36)
InChIKeyHPRVTOLKKUAZRD-UHFFFAOYSA-N
XLogP3.98
TPSA149.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.54
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

3-chloro-N-[3-[(2,4-dioxo-6-pyrimidin-2-yloxy-1H-quinazolin-3-yl)methyl]phenyl]propanamide
CID 155807713
3-[(4-methoxyphenyl)methyl]-6-methyl-1H-quinazoline-2,4-dione
CID 22449593
3-(furan-2-ylmethyl)-6-methoxy-1H-quinazoline-2,4-dione
CID 117261447
1-(3-methoxyphenyl)-3-pyrimidin-2-ylurea
CID 108869136
3-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-6-phenoxy-1H-quinazoline-2,4-dione
CID 166357701
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)urea
CID 872322
3-[(3-hydroxyphenyl)methyl]-6-methoxy-1H-benzimidazol-2-one
CID 117207490
6-methoxy-3-(3-phenylmethoxypropyl)-1H-quinazoline-2,4-dione
CID 118869707
1-[2-(3-benzylimidazo[4,5-b]pyridin-2-yl)ethyl]-3-(3,5-dimethoxyphenyl)urea
CID 50788032
2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-(3-methoxyphenyl)acetamide
CID 113212201
1-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-3-(3-methoxyphenyl)urea
CID 162429378
3-[(2,4-dimethoxyphenyl)methyl]-1H-quinazoline-2,4-dione
CID 56771696

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[3-[(2,4-dioxo-6-pyrimidin-2-yloxy-1H-quinazolin-3-yl)methyl]phenyl]urea?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[3-[(2,4-dioxo-6-pyrimidin-2-yloxy-1H-quinazolin-3-yl)methyl]phenyl]urea (CID 155812392) is 1-(3,5-dimethoxyphenyl)-3-[3-[(2,4-dioxo-6-pyrimidin-2-yloxy-1H-quinazolin-3-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-[3-[(2,4-dioxo-6-pyrimidin-2-yloxy-1H-quinazolin-3-yl)methyl]phenyl]urea?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-[3-[(2,4-dioxo-6-pyrimidin-2-yloxy-1H-quinazolin-3-yl)methyl]phenyl]urea is COc1cc(NC(=O)Nc2cccc(Cn3c(=O)[nH]c4ccc(Oc5ncccn5)cc4c3=O)c2)cc(OC)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-[3-[(2,4-dioxo-6-pyrimidin-2-yloxy-1H-quinazolin-3-yl)methyl]phenyl]urea?
The InChIKey is HPRVTOLKKUAZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O6/c1-38-21-12-19(13-22(14-21)39-2)32-26(36)31-18-6-3-5-17(11-18)16-34-25(35)23-15-20(7-8-24(23)33-28(34)37)40-27-29-9-4-10-30-27/h3-15H,16H2,1-2H3,(H,33,37)(H2,31,32,36).
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-[3-[(2,4-dioxo-6-pyrimidin-2-yloxy-1H-quinazolin-3-yl)methyl]phenyl]urea?
1-(3,5-dimethoxyphenyl)-3-[3-[(2,4-dioxo-6-pyrimidin-2-yloxy-1H-quinazolin-3-yl)methyl]phenyl]urea has a molecular weight of 540.54 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-[3-[(2,4-dioxo-6-pyrimidin-2-yloxy-1H-quinazolin-3-yl)methyl]phenyl]urea is sourced from PubChem (CID 155812392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).