4-chloro-6,7-dimethylquinazoline;[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]methylurea;piperidin-4-ylmethylurea

C34H47ClN10O2 — CID 167631082

IUPAC4-chloro-6,7-dimethylquinazoline;[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]methylurea;piperidin-4-ylmethylurea
SMILESCc1cc2ncnc(Cl)c2cc1C.Cc1cc2ncnc(N3CCC(CNC(N)=O)CC3)c2cc1C.NC(=O)NCC1CCNCC1
InChIInChI=1S/C17H23N5O.C10H9ClN2.C7H15N3O/c1-11-7-14-15(8-12(11)2)20-10-21-16(14)22-5-3-13(4-6-22)9-19-17(18)23;1-6-3-8-9(4-7(6)2)12-5-13-10(8)11;8-7(11)10-5-6-1-3-9-4-2-6/h7-8,10,13H,3-6,9H2,1-2H3,(H3,18,19,23);3-5H,1-2H3;6,9H,1-5H2,(H3,8,10,11)
InChIKeyNUOXXFTVRSLMTB-UHFFFAOYSA-N
MW663.27 g/mol
LogP4.69
Rot. Bonds5

About 4-chloro-6,7-dimethylquinazoline;[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]methylurea;piperidin-4-ylmethylurea

4-chloro-6,7-dimethylquinazoline;[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]methylurea;piperidin-4-ylmethylurea (PubChem CID 167631082) has the molecular formula C34H47ClN10O2 and a molecular weight of 663.27 g/mol. Its IUPAC name is 4-chloro-6,7-dimethylquinazoline;[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]methylurea;piperidin-4-ylmethylurea.

Molecular Properties

Compound Name4-chloro-6,7-dimethylquinazoline;[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]methylurea;piperidin-4-ylmethylurea
PubChem CID167631082
Molecular FormulaC34H47ClN10O2
Molecular Weight663.27 g/mol
Exact Mass662.36
IUPAC Name4-chloro-6,7-dimethylquinazoline;[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]methylurea;piperidin-4-ylmethylurea
SMILESCc1cc2ncnc(Cl)c2cc1C.Cc1cc2ncnc(N3CCC(CNC(N)=O)CC3)c2cc1C.NC(=O)NCC1CCNCC1
InChIInChI=1S/C17H23N5O.C10H9ClN2.C7H15N3O/c1-11-7-14-15(8-12(11)2)20-10-21-16(14)22-5-3-13(4-6-22)9-19-17(18)23;1-6-3-8-9(4-7(6)2)12-5-13-10(8)11;8-7(11)10-5-6-1-3-9-4-2-6/h7-8,10,13H,3-6,9H2,1-2H3,(H3,18,19,23);3-5H,1-2H3;6,9H,1-5H2,(H3,8,10,11)
InChIKeyNUOXXFTVRSLMTB-UHFFFAOYSA-N
XLogP4.69
TPSA177.07 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.27
LogP ≤ 54.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

Aminoquinazoline, 18
CID 24863671
Aminoisoquinoline, 12b
CID 44473101
Aminoisoquinoline, 13
CID 44473102
1-[(4-chloro-2-pyridinyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
CID 45487504
6-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine
CID 155513851
1-[(6-chloropyridin-3-yl)methyl]-N-[4-({[2-(dimethylamino)-7-methylquinazolin-4-yl]amino}methyl)phenyl]piperidine-4-carboxamide
CID 86625929
US12053473, Example I-271
CID 155547315
6-[bis(4-chlorophenyl)methyl]-N-[1-(pyrimidin-2-yl)piperidin-4-yl]quinazolin-4-amine
CID 118916079
6-[bis(4-chlorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]quinazolin-4-amine
CID 118916217
US11236068, Example 1
CID 146624817
US11236068, Example 5
CID 146624946
4-[4-([6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]-4-oxobutanamide
CID 118916084

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6,7-dimethylquinazoline;[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]methylurea;piperidin-4-ylmethylurea?
The IUPAC name of 4-chloro-6,7-dimethylquinazoline;[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]methylurea;piperidin-4-ylmethylurea (CID 167631082) is 4-chloro-6,7-dimethylquinazoline;[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]methylurea;piperidin-4-ylmethylurea.
What is the SMILES notation for 4-chloro-6,7-dimethylquinazoline;[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]methylurea;piperidin-4-ylmethylurea?
The canonical SMILES for 4-chloro-6,7-dimethylquinazoline;[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]methylurea;piperidin-4-ylmethylurea is Cc1cc2ncnc(Cl)c2cc1C.Cc1cc2ncnc(N3CCC(CNC(N)=O)CC3)c2cc1C.NC(=O)NCC1CCNCC1.
What is the InChIKey of 4-chloro-6,7-dimethylquinazoline;[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]methylurea;piperidin-4-ylmethylurea?
The InChIKey is NUOXXFTVRSLMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O.C10H9ClN2.C7H15N3O/c1-11-7-14-15(8-12(11)2)20-10-21-16(14)22-5-3-13(4-6-22)9-19-17(18)23;1-6-3-8-9(4-7(6)2)12-5-13-10(8)11;8-7(11)10-5-6-1-3-9-4-2-6/h7-8,10,13H,3-6,9H2,1-2H3,(H3,18,19,23);3-5H,1-2H3;6,9H,1-5H2,(H3,8,10,11).
What are the key properties of 4-chloro-6,7-dimethylquinazoline;[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]methylurea;piperidin-4-ylmethylurea?
4-chloro-6,7-dimethylquinazoline;[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]methylurea;piperidin-4-ylmethylurea has a molecular weight of 663.27 g/mol, XLogP of 4.69, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6,7-dimethylquinazoline;[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]methylurea;piperidin-4-ylmethylurea is sourced from PubChem (CID 167631082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).