tert-butyl N-[[1-[2-amino-6-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]azetidin-3-yl]methyl]carbamate

C21H30N6O3 — CID 142695524

IUPACtert-butyl N-[[1-[2-amino-6-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]azetidin-3-yl]methyl]carbamate
SMILESCOc1cccc(CNc2cc(N3CC(CNC(=O)OC(C)(C)C)C3)nc(N)n2)c1
InChIInChI=1S/C21H30N6O3/c1-21(2,3)30-20(28)24-11-15-12-27(13-15)18-9-17(25-19(22)26-18)23-10-14-6-5-7-16(8-14)29-4/h5-9,15H,10-13H2,1-4H3,(H,24,28)(H3,22,23,25,26)
InChIKeyZUHLUMFBDROEFX-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.64
Rot. Bonds7

About tert-butyl N-[[1-[2-amino-6-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]azetidin-3-yl]methyl]carbamate

tert-butyl N-[[1-[2-amino-6-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]azetidin-3-yl]methyl]carbamate (PubChem CID 142695524) has the molecular formula C21H30N6O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is tert-butyl N-[[1-[2-amino-6-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]azetidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[2-amino-6-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]azetidin-3-yl]methyl]carbamate
PubChem CID142695524
Molecular FormulaC21H30N6O3
Molecular Weight414.51 g/mol
Exact Mass414.24
IUPAC Nametert-butyl N-[[1-[2-amino-6-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]azetidin-3-yl]methyl]carbamate
SMILESCOc1cccc(CNc2cc(N3CC(CNC(=O)OC(C)(C)C)C3)nc(N)n2)c1
InChIInChI=1S/C21H30N6O3/c1-21(2,3)30-20(28)24-11-15-12-27(13-15)18-9-17(25-19(22)26-18)23-10-14-6-5-7-16(8-14)29-4/h5-9,15H,10-13H2,1-4H3,(H,24,28)(H3,22,23,25,26)
InChIKeyZUHLUMFBDROEFX-UHFFFAOYSA-N
XLogP2.64
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[[1-[2-amino-6-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]azetidin-3-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]carbamate
CID 155730830
tert-butyl N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 83980997
tert-butyl N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]carbamate
CID 129055302
tert-butyl N-[[1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]piperidin-4-yl]methyl]carbamate
CID 56571118
tert-butyl 3-[(3-methoxyphenyl)methylamino]azetidine-1-carboxylate
CID 63303226
6-chloro-N-[(3-methoxyphenyl)methyl]pyridin-2-amine
CID 63587268
tert-butyl N-[2-[4-[[3-(3-methoxyphenyl)propanoylamino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916612
tert-butyl N-[(3R)-3-hydroxy-4-(3-methoxyphenyl)butyl]carbamate
CID 129406598
6-N-[(3-methoxyphenyl)methyl]pyridine-2,3,6-triamine
CID 79826816
2-N-[(3-methoxyphenyl)methyl]-6-methyl-1,3,5-triazine-2,4-diamine
CID 166178490
4-N-[(3,4-dimethoxyphenyl)methyl]-6-(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 176550125
tert-butyl N-[[(3S)-1-[(2S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
CID 90675587

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[2-amino-6-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]azetidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[2-amino-6-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]azetidin-3-yl]methyl]carbamate (CID 142695524) is tert-butyl N-[[1-[2-amino-6-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]azetidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[2-amino-6-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]azetidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[2-amino-6-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]azetidin-3-yl]methyl]carbamate is COc1cccc(CNc2cc(N3CC(CNC(=O)OC(C)(C)C)C3)nc(N)n2)c1.
What is the InChIKey of tert-butyl N-[[1-[2-amino-6-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]azetidin-3-yl]methyl]carbamate?
The InChIKey is ZUHLUMFBDROEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3/c1-21(2,3)30-20(28)24-11-15-12-27(13-15)18-9-17(25-19(22)26-18)23-10-14-6-5-7-16(8-14)29-4/h5-9,15H,10-13H2,1-4H3,(H,24,28)(H3,22,23,25,26).
What are the key properties of tert-butyl N-[[1-[2-amino-6-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]azetidin-3-yl]methyl]carbamate?
tert-butyl N-[[1-[2-amino-6-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]azetidin-3-yl]methyl]carbamate has a molecular weight of 414.51 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[2-amino-6-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]azetidin-3-yl]methyl]carbamate is sourced from PubChem (CID 142695524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).