4-chloro-N-[3-(1-cyanocyclopropyl)phenyl]-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide

C23H18ClN5O3 — CID 135385784

IUPAC4-chloro-N-[3-(1-cyanocyclopropyl)phenyl]-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide
SMILESN#CC1(c2cccc(NC(=O)c3ccc(Cl)c(Oc4ncnc5c4OCCN5)c3)c2)CC1
InChIInChI=1S/C23H18ClN5O3/c24-17-5-4-14(10-18(17)32-22-19-20(27-13-28-22)26-8-9-31-19)21(30)29-16-3-1-2-15(11-16)23(12-25)6-7-23/h1-5,10-11,13H,6-9H2,(H,29,30)(H,26,27,28)
InChIKeyMZWLTWVPAUCAAU-UHFFFAOYSA-N
MW447.88 g/mol
LogP4.53
Rot. Bonds5

About 4-chloro-N-[3-(1-cyanocyclopropyl)phenyl]-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide

4-chloro-N-[3-(1-cyanocyclopropyl)phenyl]-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide (PubChem CID 135385784) has the molecular formula C23H18ClN5O3 and a molecular weight of 447.88 g/mol. Its IUPAC name is 4-chloro-N-[3-(1-cyanocyclopropyl)phenyl]-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-(1-cyanocyclopropyl)phenyl]-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide
PubChem CID135385784
Molecular FormulaC23H18ClN5O3
Molecular Weight447.88 g/mol
Exact Mass447.11
IUPAC Name4-chloro-N-[3-(1-cyanocyclopropyl)phenyl]-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide
SMILESN#CC1(c2cccc(NC(=O)c3ccc(Cl)c(Oc4ncnc5c4OCCN5)c3)c2)CC1
InChIInChI=1S/C23H18ClN5O3/c24-17-5-4-14(10-18(17)32-22-19-20(27-13-28-22)26-8-9-31-19)21(30)29-16-3-1-2-15(11-16)23(12-25)6-7-23/h1-5,10-11,13H,6-9H2,(H,29,30)(H,26,27,28)
InChIKeyMZWLTWVPAUCAAU-UHFFFAOYSA-N
XLogP4.53
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.88
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 135386304
N-[3-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide
CID 135385440
4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]benzamide
CID 135385705
3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide
CID 135386044
N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-(1-cyanocyclopropyl)benzamide
CID 166039838
3-(1-cyanocyclopropyl)-N-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]benzamide
CID 58349057
N-[3-[(2-amino-1,3-benzothiazol-6-yl)oxy]-4-methoxyphenyl]-3-(1-cyanocyclopropyl)benzamide
CID 86655365
3,4-dichloro-N-[3-(2,2-dimethylpropanoylamino)phenyl]benzamide
CID 55532232
4-chloro-N-(3-cyanophenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 4849756
N-[3-(2-cyanopropan-2-yl)phenyl]-4-methyl-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]benzamide
CID 135218375
3-(1-cyanocyclopropyl)-N-[3-[[2-[(2-hydroxyacetyl)amino]-1,2-dihydro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]benzamide
CID 118486129
2-N-(3-chloro-2-methylphenyl)-4-N-(3-cyanophenyl)pyridine-2,4-dicarboxamide
CID 109092910

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(1-cyanocyclopropyl)phenyl]-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide?
The IUPAC name of 4-chloro-N-[3-(1-cyanocyclopropyl)phenyl]-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide (CID 135385784) is 4-chloro-N-[3-(1-cyanocyclopropyl)phenyl]-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide.
What is the SMILES notation for 4-chloro-N-[3-(1-cyanocyclopropyl)phenyl]-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide?
The canonical SMILES for 4-chloro-N-[3-(1-cyanocyclopropyl)phenyl]-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide is N#CC1(c2cccc(NC(=O)c3ccc(Cl)c(Oc4ncnc5c4OCCN5)c3)c2)CC1.
What is the InChIKey of 4-chloro-N-[3-(1-cyanocyclopropyl)phenyl]-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide?
The InChIKey is MZWLTWVPAUCAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O3/c24-17-5-4-14(10-18(17)32-22-19-20(27-13-28-22)26-8-9-31-19)21(30)29-16-3-1-2-15(11-16)23(12-25)6-7-23/h1-5,10-11,13H,6-9H2,(H,29,30)(H,26,27,28).
What are the key properties of 4-chloro-N-[3-(1-cyanocyclopropyl)phenyl]-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide?
4-chloro-N-[3-(1-cyanocyclopropyl)phenyl]-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide has a molecular weight of 447.88 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(1-cyanocyclopropyl)phenyl]-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide is sourced from PubChem (CID 135385784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).