tert-butyl N-[4-(1-methylpyrazol-3-yl)-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate

C23H27N5O2 — CID 169130062

IUPACtert-butyl N-[4-(1-methylpyrazol-3-yl)-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate
SMILESCn1ccc(-c2nc(-c3ccccc3)nc3c2CC(NC(=O)OC(C)(C)C)CC3)n1
InChIInChI=1S/C23H27N5O2/c1-23(2,3)30-22(29)24-16-10-11-18-17(14-16)20(19-12-13-28(4)27-19)26-21(25-18)15-8-6-5-7-9-15/h5-9,12-13,16H,10-11,14H2,1-4H3,(H,24,29)
InChIKeyLHLSRMYEBYMPJR-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.93
Rot. Bonds3

About tert-butyl N-[4-(1-methylpyrazol-3-yl)-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate

tert-butyl N-[4-(1-methylpyrazol-3-yl)-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate (PubChem CID 169130062) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is tert-butyl N-[4-(1-methylpyrazol-3-yl)-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(1-methylpyrazol-3-yl)-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate
PubChem CID169130062
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Nametert-butyl N-[4-(1-methylpyrazol-3-yl)-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate
SMILESCn1ccc(-c2nc(-c3ccccc3)nc3c2CC(NC(=O)OC(C)(C)C)CC3)n1
InChIInChI=1S/C23H27N5O2/c1-23(2,3)30-22(29)24-16-10-11-18-17(14-16)20(19-12-13-28(4)27-19)26-21(25-18)15-8-6-5-7-9-15/h5-9,12-13,16H,10-11,14H2,1-4H3,(H,24,29)
InChIKeyLHLSRMYEBYMPJR-UHFFFAOYSA-N
XLogP3.93
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[4-(1-methylpyrazol-3-yl)-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate with MolForge

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Related Compounds

tert-butyl 4-(1-methylpyrazol-3-yl)-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130186
tert-butyl N-[2-pyridin-3-yl-4-[4-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate
CID 46951403
1-[4-(1-methylpyrazol-3-yl)-2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one
CID 169130209
tert-butyl N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 129371230
tert-butyl N-[(6S)-2-pyridin-3-yl-4-[3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate
CID 95802131
tert-butyl N-[3-[(1-methylpyrazole-3-carbonyl)amino]cyclopentyl]carbamate
CID 169248595
tert-butyl N-(2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-6-yl)carbamate
CID 169122682
tert-butyl N-(2-methoxy-5,6,7,8-tetrahydroquinolin-6-yl)carbamate
CID 46941969
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
CID 66811845
tert-butyl N-[2-methyl-1-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]carbamate
CID 133395620
tert-butyl N-[(3R)-1-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)pyrrolidin-3-yl]carbamate
CID 95394761
tert-butyl N-(8-phenyl-8-azabicyclo[3.2.1]octan-3-yl)carbamate
CID 167388554

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(1-methylpyrazol-3-yl)-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(1-methylpyrazol-3-yl)-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate (CID 169130062) is tert-butyl N-[4-(1-methylpyrazol-3-yl)-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(1-methylpyrazol-3-yl)-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(1-methylpyrazol-3-yl)-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate is Cn1ccc(-c2nc(-c3ccccc3)nc3c2CC(NC(=O)OC(C)(C)C)CC3)n1.
What is the InChIKey of tert-butyl N-[4-(1-methylpyrazol-3-yl)-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate?
The InChIKey is LHLSRMYEBYMPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-23(2,3)30-22(29)24-16-10-11-18-17(14-16)20(19-12-13-28(4)27-19)26-21(25-18)15-8-6-5-7-9-15/h5-9,12-13,16H,10-11,14H2,1-4H3,(H,24,29).
What are the key properties of tert-butyl N-[4-(1-methylpyrazol-3-yl)-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate?
tert-butyl N-[4-(1-methylpyrazol-3-yl)-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate has a molecular weight of 405.50 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(1-methylpyrazol-3-yl)-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate is sourced from PubChem (CID 169130062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).