tert-butyl N-[1-(2-cyclohexyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propan-2-yl]carbamate

C21H34N4O3 — CID 135920206

IUPACtert-butyl N-[1-(2-cyclohexyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propan-2-yl]carbamate
SMILESCC(CN1CCc2c(nc(C3CCCCC3)[nH]c2=O)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H34N4O3/c1-14(22-20(27)28-21(2,3)4)12-25-11-10-16-17(13-25)23-18(24-19(16)26)15-8-6-5-7-9-15/h14-15H,5-13H2,1-4H3,(H,22,27)(H,23,24,26)
InChIKeyRJWAZMNVTCOETO-UHFFFAOYSA-N
MW390.53 g/mol
LogP3.09
Rot. Bonds4

About tert-butyl N-[1-(2-cyclohexyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propan-2-yl]carbamate

tert-butyl N-[1-(2-cyclohexyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propan-2-yl]carbamate (PubChem CID 135920206) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is tert-butyl N-[1-(2-cyclohexyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-cyclohexyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propan-2-yl]carbamate
PubChem CID135920206
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC Nametert-butyl N-[1-(2-cyclohexyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propan-2-yl]carbamate
SMILESCC(CN1CCc2c(nc(C3CCCCC3)[nH]c2=O)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H34N4O3/c1-14(22-20(27)28-21(2,3)4)12-25-11-10-16-17(13-25)23-18(24-19(16)26)15-8-6-5-7-9-15/h14-15H,5-13H2,1-4H3,(H,22,27)(H,23,24,26)
InChIKeyRJWAZMNVTCOETO-UHFFFAOYSA-N
XLogP3.09
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[4-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)cyclohexyl]azetidin-3-yl]carbamate
CID 136102109
tert-butyl (1S,9S)-4,10-dimethyl-6-oxo-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2(7),3-diene-13-carboxylate
CID 137250376
tert-butyl (1R,9R,10S)-4,10-dimethyl-6-oxo-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2(7),3-diene-13-carboxylate
CID 137250378
tert-butyl (1R,10S)-4,10-dimethyl-6-oxo-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2(7),3-diene-13-carboxylate
CID 137250379
tert-butyl 2-[(Z)-1-amino-4-methylpent-1-en-2-yl]-6-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
CID 163383879
7-(Cyclohexylmethyl)-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865774
7-(Cyclohexylmethyl)-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865785
tert-butyl N-[2-(4-oxo-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate
CID 135865873
tert-butyl N-[2-(2-cyclopropyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate
CID 135865877
tert-butyl N-[2-(2-cyclohexyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate
CID 135865880
tert-butyl N-[2-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate
CID 135865883
tert-butyl N-[2-(4-oxo-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate
CID 135865884

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-cyclohexyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-cyclohexyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propan-2-yl]carbamate (CID 135920206) is tert-butyl N-[1-(2-cyclohexyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-cyclohexyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-cyclohexyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propan-2-yl]carbamate is CC(CN1CCc2c(nc(C3CCCCC3)[nH]c2=O)C1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(2-cyclohexyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propan-2-yl]carbamate?
The InChIKey is RJWAZMNVTCOETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-14(22-20(27)28-21(2,3)4)12-25-11-10-16-17(13-25)23-18(24-19(16)26)15-8-6-5-7-9-15/h14-15H,5-13H2,1-4H3,(H,22,27)(H,23,24,26).
What are the key properties of tert-butyl N-[1-(2-cyclohexyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propan-2-yl]carbamate?
tert-butyl N-[1-(2-cyclohexyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propan-2-yl]carbamate has a molecular weight of 390.53 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-cyclohexyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propan-2-yl]carbamate is sourced from PubChem (CID 135920206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).