tert-butyl-[1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]propyl]carbamic acid

C23H29N5O3 — CID 122654983

IUPACtert-butyl-[1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]propyl]carbamic acid
SMILESCCC(c1nc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C23H29N5O3/c1-6-18(28(22(30)31)23(2,3)4)20-25-17-9-7-8-16(14-12-24-26(5)13-14)19(17)21(29)27(20)15-10-11-15/h7-9,12-13,15,18H,6,10-11H2,1-5H3,(H,30,31)
InChIKeyLVGOCQKYJBRQPK-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.36
Rot. Bonds5

About tert-butyl-[1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]propyl]carbamic acid

tert-butyl-[1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]propyl]carbamic acid (PubChem CID 122654983) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is tert-butyl-[1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]propyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]propyl]carbamic acid
PubChem CID122654983
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Nametert-butyl-[1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]propyl]carbamic acid
SMILESCCC(c1nc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C23H29N5O3/c1-6-18(28(22(30)31)23(2,3)4)20-25-17-9-7-8-16(14-12-24-26(5)13-14)19(17)21(29)27(20)15-10-11-15/h7-9,12-13,15,18H,6,10-11H2,1-5H3,(H,30,31)
InChIKeyLVGOCQKYJBRQPK-UHFFFAOYSA-N
XLogP4.36
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]propyl] N-tert-butylcarbamate
CID 122508397
tert-butyl N-[(1S)-1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 131742246
1-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propylcarbamic acid
CID 122651860
tert-butyl-[(1S)-1-[3-(3,5-difluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]propyl]carbamic acid
CID 118276394
3-cyclopropyl-5-(1-methylpyrazol-4-yl)-2-propylquinazolin-4-one;4,6-diamino-N-iminopyrimidine-5-carboximidamide;methanamine
CID 145142914
3-[1-[(2-chloro-5-ethylpyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 123338002
2-cyclopropyl-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 71232701
2-(1-aminopropyl)-3-cyclopropyl-5-(3-hydroxyprop-1-ynyl)quinazolin-4-one
CID 139327885
5-[4-amino-6-[[(1S)-1-(5-chloro-3-cyclopropyl-4-oxoquinazolin-2-yl)propyl]amino]pyrimidin-5-yl]-2-methyl-1,2,4-triazole-3-carboxamide;2-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-3-cyclopropyl-5-(1-methylpyrazol-4-yl)quinazolin-4-one;2-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-5-(1-methylpyrazol-4-yl)-3-phenylquinazolin-4-one
CID 161349602
3-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 123744563
3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 87075370
2-amino-N-[(1S)-1-[3-cyclopropyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118003543

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]propyl]carbamic acid?
The IUPAC name of tert-butyl-[1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]propyl]carbamic acid (CID 122654983) is tert-butyl-[1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]propyl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]propyl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]propyl]carbamic acid is CCC(c1nc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]propyl]carbamic acid?
The InChIKey is LVGOCQKYJBRQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-6-18(28(22(30)31)23(2,3)4)20-25-17-9-7-8-16(14-12-24-26(5)13-14)19(17)21(29)27(20)15-10-11-15/h7-9,12-13,15,18H,6,10-11H2,1-5H3,(H,30,31).
What are the key properties of tert-butyl-[1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]propyl]carbamic acid?
tert-butyl-[1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]propyl]carbamic acid has a molecular weight of 423.52 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]propyl]carbamic acid is sourced from PubChem (CID 122654983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).