tert-butyl N-methyl-N-(3-methyl-1-pyrimidin-5-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-methyl-1-pyrimidin-5-ylpyrazol-4-yl)carbamate

C27H36N10O4 — CID 161477057

IUPACtert-butyl N-methyl-N-(3-methyl-1-pyrimidin-5-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-methyl-1-pyrimidin-5-ylpyrazol-4-yl)carbamate
SMILESCc1nn(-c2cncnc2)cc1N(C)C(=O)OC(C)(C)C.Cc1nn(-c2cncnc2)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H19N5O2.C13H17N5O2/c1-10-12(18(5)13(20)21-14(2,3)4)8-19(17-10)11-6-15-9-16-7-11;1-9-11(16-12(19)20-13(2,3)4)7-18(17-9)10-5-14-8-15-6-10/h6-9H,1-5H3;5-8H,1-4H3,(H,16,19)
InChIKeyWDVWUGHWQSWHDH-UHFFFAOYSA-N
MW564.65 g/mol
LogP4.66
Rot. Bonds4

About tert-butyl N-methyl-N-(3-methyl-1-pyrimidin-5-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-methyl-1-pyrimidin-5-ylpyrazol-4-yl)carbamate

tert-butyl N-methyl-N-(3-methyl-1-pyrimidin-5-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-methyl-1-pyrimidin-5-ylpyrazol-4-yl)carbamate (PubChem CID 161477057) has the molecular formula C27H36N10O4 and a molecular weight of 564.65 g/mol. Its IUPAC name is tert-butyl N-methyl-N-(3-methyl-1-pyrimidin-5-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-methyl-1-pyrimidin-5-ylpyrazol-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-(3-methyl-1-pyrimidin-5-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-methyl-1-pyrimidin-5-ylpyrazol-4-yl)carbamate
PubChem CID161477057
Molecular FormulaC27H36N10O4
Molecular Weight564.65 g/mol
Exact Mass564.29
IUPAC Nametert-butyl N-methyl-N-(3-methyl-1-pyrimidin-5-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-methyl-1-pyrimidin-5-ylpyrazol-4-yl)carbamate
SMILESCc1nn(-c2cncnc2)cc1N(C)C(=O)OC(C)(C)C.Cc1nn(-c2cncnc2)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H19N5O2.C13H17N5O2/c1-10-12(18(5)13(20)21-14(2,3)4)8-19(17-10)11-6-15-9-16-7-11;1-9-11(16-12(19)20-13(2,3)4)7-18(17-9)10-5-14-8-15-6-10/h6-9H,1-5H3;5-8H,1-4H3,(H,16,19)
InChIKeyWDVWUGHWQSWHDH-UHFFFAOYSA-N
XLogP4.66
TPSA155.07 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.65
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-methyl-N-(3-methyl-1-pyrimidin-5-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-methyl-1-pyrimidin-5-ylpyrazol-4-yl)carbamate with MolForge

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Related Compounds

tert-butyl N-(3-methyl-1-pyrimidin-5-ylpyrazol-4-yl)carbamate
CID 122456834
tert-butyl N-[3-chloro-1-(5-chloro-3-pyridinyl)pyrazol-4-yl]-N-methylcarbamate
CID 86700644
3-cyclohexyl-1-methyl-1-(3-methyl-1-pyrimidin-5-ylpyrazol-4-yl)urea
CID 122491067
tert-butyl N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-N-prop-2-ynylcarbamate
CID 71519697
tert-butyl N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]carbamate
CID 90359788
N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)acetamide
CID 144831982
tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(trideuteriomethyl)carbamate
CID 90359856
tert-butyl N-(3,6-dimethylpyridazin-4-yl)carbamate
CID 130934096
2-hydroxypropan-2-yl N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-N-propan-2-ylcarbamate
CID 90359834
tert-butyl N-(4-aminopyrimidin-5-yl)carbamate
CID 45092116
tert-butyl N-methyl-N-(1-pyridin-3-ylpyrazol-4-yl)carbamate
CID 67499598
tert-butyl N-(1,5-dimethylpyrazol-4-yl)carbamate
CID 67304447

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-(3-methyl-1-pyrimidin-5-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-methyl-1-pyrimidin-5-ylpyrazol-4-yl)carbamate?
The IUPAC name of tert-butyl N-methyl-N-(3-methyl-1-pyrimidin-5-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-methyl-1-pyrimidin-5-ylpyrazol-4-yl)carbamate (CID 161477057) is tert-butyl N-methyl-N-(3-methyl-1-pyrimidin-5-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-methyl-1-pyrimidin-5-ylpyrazol-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-(3-methyl-1-pyrimidin-5-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-methyl-1-pyrimidin-5-ylpyrazol-4-yl)carbamate?
The canonical SMILES for tert-butyl N-methyl-N-(3-methyl-1-pyrimidin-5-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-methyl-1-pyrimidin-5-ylpyrazol-4-yl)carbamate is Cc1nn(-c2cncnc2)cc1N(C)C(=O)OC(C)(C)C.Cc1nn(-c2cncnc2)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-(3-methyl-1-pyrimidin-5-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-methyl-1-pyrimidin-5-ylpyrazol-4-yl)carbamate?
The InChIKey is WDVWUGHWQSWHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2.C13H17N5O2/c1-10-12(18(5)13(20)21-14(2,3)4)8-19(17-10)11-6-15-9-16-7-11;1-9-11(16-12(19)20-13(2,3)4)7-18(17-9)10-5-14-8-15-6-10/h6-9H,1-5H3;5-8H,1-4H3,(H,16,19).
What are the key properties of tert-butyl N-methyl-N-(3-methyl-1-pyrimidin-5-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-methyl-1-pyrimidin-5-ylpyrazol-4-yl)carbamate?
tert-butyl N-methyl-N-(3-methyl-1-pyrimidin-5-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-methyl-1-pyrimidin-5-ylpyrazol-4-yl)carbamate has a molecular weight of 564.65 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-(3-methyl-1-pyrimidin-5-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-methyl-1-pyrimidin-5-ylpyrazol-4-yl)carbamate is sourced from PubChem (CID 161477057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).