tert-butyl N-chloro-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate

C20H23ClN6O2 — CID 118139517

IUPACtert-butyl N-chloro-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate
SMILESCn1cc(Nc2nccc(-c3ccc(CN(Cl)C(=O)OC(C)(C)C)cc3)n2)cn1
InChIInChI=1S/C20H23ClN6O2/c1-20(2,3)29-19(28)27(21)12-14-5-7-15(8-6-14)17-9-10-22-18(25-17)24-16-11-23-26(4)13-16/h5-11,13H,12H2,1-4H3,(H,22,24,25)
InChIKeyVAABSXZWNQDQMF-UHFFFAOYSA-N
MW414.90 g/mol
LogP4.51
Rot. Bonds5

About tert-butyl N-chloro-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate

tert-butyl N-chloro-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate (PubChem CID 118139517) has the molecular formula C20H23ClN6O2 and a molecular weight of 414.90 g/mol. Its IUPAC name is tert-butyl N-chloro-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-chloro-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate
PubChem CID118139517
Molecular FormulaC20H23ClN6O2
Molecular Weight414.90 g/mol
Exact Mass414.16
IUPAC Nametert-butyl N-chloro-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate
SMILESCn1cc(Nc2nccc(-c3ccc(CN(Cl)C(=O)OC(C)(C)C)cc3)n2)cn1
InChIInChI=1S/C20H23ClN6O2/c1-20(2,3)29-19(28)27(21)12-14-5-7-15(8-6-14)17-9-10-22-18(25-17)24-16-11-23-26(4)13-16/h5-11,13H,12H2,1-4H3,(H,22,24,25)
InChIKeyVAABSXZWNQDQMF-UHFFFAOYSA-N
XLogP4.51
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.90
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze tert-butyl N-chloro-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate with MolForge

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Related Compounds

1-[4-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]piperazin-1-yl]ethanone
CID 152574958
tert-butyl N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]carbamate
CID 118155926
tert-butyl N-[1-methyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 135294624
tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate;1-methylpyrazol-4-amine
CID 159234236
2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
CID 150793941
4-[4-[(chloroamino)methyl]-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 122650813
tert-butyl N-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamate
CID 137445100
1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone
CID 148641587
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one
CID 158018205
1-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide
CID 118139627
4-(6-amino-5-fluoro-3-pyridinyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 151424564
2-[2-(aminomethyl)-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethanol
CID 118139758

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-chloro-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-chloro-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate (CID 118139517) is tert-butyl N-chloro-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-chloro-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-chloro-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate is Cn1cc(Nc2nccc(-c3ccc(CN(Cl)C(=O)OC(C)(C)C)cc3)n2)cn1.
What is the InChIKey of tert-butyl N-chloro-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate?
The InChIKey is VAABSXZWNQDQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O2/c1-20(2,3)29-19(28)27(21)12-14-5-7-15(8-6-14)17-9-10-22-18(25-17)24-16-11-23-26(4)13-16/h5-11,13H,12H2,1-4H3,(H,22,24,25).
What are the key properties of tert-butyl N-chloro-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate?
tert-butyl N-chloro-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate has a molecular weight of 414.90 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-chloro-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 118139517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).