2-chloro-5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazoline

C14H9ClN2 — CID 168832653

IUPAC2-chloro-5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazoline
SMILES[2H]c1c([2H])c([2H])c(-c2nc(Cl)nc3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
InChIInChI=1S/C14H9ClN2/c15-14-16-12-9-5-4-8-11(12)13(17-14)10-6-2-1-3-7-10/h1-9H/i1D,2D,3D,4D,5D,6D,7D,8D,9D
InChIKeySFKMVPQJJGJCMI-LOIXRAQWSA-N
MW249.75 g/mol
LogP3.95
Rot. Bonds1

About 2-chloro-5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazoline

2-chloro-5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazoline (PubChem CID 168832653) has the molecular formula C14H9ClN2 and a molecular weight of 249.75 g/mol. Its IUPAC name is 2-chloro-5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazoline.

Molecular Properties

Compound Name2-chloro-5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazoline
PubChem CID168832653
Molecular FormulaC14H9ClN2
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name2-chloro-5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazoline
SMILES[2H]c1c([2H])c([2H])c(-c2nc(Cl)nc3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
InChIInChI=1S/C14H9ClN2/c15-14-16-12-9-5-4-8-11(12)13(17-14)10-6-2-1-3-7-10/h1-9H/i1D,2D,3D,4D,5D,6D,7D,8D,9D
InChIKeySFKMVPQJJGJCMI-LOIXRAQWSA-N
XLogP3.95
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-4-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]quinazoline
CID 118545869
2-chloro-5,6,7,8,9,10-hexadeuterio-4-phenylbenzo[h]quinazoline
CID 122524424
2-chloro-5,6,7,8,9,10-hexadeuterio-4-(4-phenylphenyl)benzo[h]quinazoline
CID 122524422
4,5,6,7,12,13,14,15,20,21,22,23-dodecadeuterio-18-[5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 164788763
2-(2-chloroquinazolin-4-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)benzo[c]carbazole
CID 139327726
2-chloro-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 126755474
4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-14-[5,6,7,8-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]quinazolin-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 164974654
2-chloro-4-(3-naphthalen-1-ylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 171730934
2-chloro-4-naphthalen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 170691103
2-chloro-4-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-6-(2-phenylphenyl)-1,3,5-triazine
CID 176627431
2-(4-chlorophenyl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 155783835
4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-14-[2,3,5,6-tetradeuterio-4-[5,6,7,8-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)quinazolin-2-yl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 167626743

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazoline?
The IUPAC name of 2-chloro-5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazoline (CID 168832653) is 2-chloro-5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazoline.
What is the SMILES notation for 2-chloro-5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazoline?
The canonical SMILES for 2-chloro-5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazoline is [2H]c1c([2H])c([2H])c(-c2nc(Cl)nc3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].
What is the InChIKey of 2-chloro-5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazoline?
The InChIKey is SFKMVPQJJGJCMI-LOIXRAQWSA-N. The full InChI is InChI=1S/C14H9ClN2/c15-14-16-12-9-5-4-8-11(12)13(17-14)10-6-2-1-3-7-10/h1-9H/i1D,2D,3D,4D,5D,6D,7D,8D,9D.
What are the key properties of 2-chloro-5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazoline?
2-chloro-5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazoline has a molecular weight of 249.75 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazoline is sourced from PubChem (CID 168832653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).