tert-butyl N-[1-[[4-(3-methoxy-4-methylphenoxy)pyrimidin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

C21H28N4O5 — CID 146289834

IUPACtert-butyl N-[1-[[4-(3-methoxy-4-methylphenoxy)pyrimidin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCOc1cc(Oc2ccnc(NC(=O)C(C)(C)NC(=O)OC(C)(C)C)n2)ccc1C
InChIInChI=1S/C21H28N4O5/c1-13-8-9-14(12-15(13)28-7)29-16-10-11-22-18(23-16)24-17(26)21(5,6)25-19(27)30-20(2,3)4/h8-12H,1-7H3,(H,25,27)(H,22,23,24,26)
InChIKeyYBFZISGCVWPNEC-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.83
Rot. Bonds6

About tert-butyl N-[1-[[4-(3-methoxy-4-methylphenoxy)pyrimidin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[4-(3-methoxy-4-methylphenoxy)pyrimidin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 146289834) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-(3-methoxy-4-methylphenoxy)pyrimidin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[4-(3-methoxy-4-methylphenoxy)pyrimidin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
PubChem CID146289834
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Nametert-butyl N-[1-[[4-(3-methoxy-4-methylphenoxy)pyrimidin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCOc1cc(Oc2ccnc(NC(=O)C(C)(C)NC(=O)OC(C)(C)C)n2)ccc1C
InChIInChI=1S/C21H28N4O5/c1-13-8-9-14(12-15(13)28-7)29-16-10-11-22-18(23-16)24-17(26)21(5,6)25-19(27)30-20(2,3)4/h8-12H,1-7H3,(H,25,27)(H,22,23,24,26)
InChIKeyYBFZISGCVWPNEC-UHFFFAOYSA-N
XLogP3.83
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-[[4-(3-methoxy-4-methylphenoxy)pyrimidin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

2-amino-N-[4-(3-methoxy-4-methylphenoxy)pyrimidin-2-yl]acetamide
CID 146290688
trimethyl-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-2-yl]azanium
CID 58917187
tert-butyl N-[1-[(2,4-dimethoxyphenyl)methylamino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 130363598
(2S)-2-amino-N-[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]-2-methylbutanamide
CID 67235584
[(2R)-1-[[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl]carbamic acid
CID 67235867
[(2R)-2-amino-1-[[6-(3-methoxy-4-methylphenoxy)-2-pyridinyl]amino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate
CID 162769495
tert-butyl N-[3-(2-aminopyrimidin-4-yl)oxyphenyl]carbamate
CID 133062095
(2R)-2-amino-N-[4-(3-methoxy-4-methylphenoxy)-2-pyridinyl]butanamide
CID 146264472
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidine-2-carboxylate
CID 69411937
(2R)-2-amino-N-[6-(3-methoxy-4-methylphenoxy)-2-pyridinyl]butanamide;2,2,2-trifluoroacetic acid
CID 146264526
tert-butyl N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]carbamate
CID 75526718
tert-butyl N-[4-[(2,3-diamino-4-pyridinyl)oxy]-2-methylphenyl]carbamate
CID 155586465

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[4-(3-methoxy-4-methylphenoxy)pyrimidin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[4-(3-methoxy-4-methylphenoxy)pyrimidin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (CID 146289834) is tert-butyl N-[1-[[4-(3-methoxy-4-methylphenoxy)pyrimidin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[4-(3-methoxy-4-methylphenoxy)pyrimidin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[4-(3-methoxy-4-methylphenoxy)pyrimidin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is COc1cc(Oc2ccnc(NC(=O)C(C)(C)NC(=O)OC(C)(C)C)n2)ccc1C.
What is the InChIKey of tert-butyl N-[1-[[4-(3-methoxy-4-methylphenoxy)pyrimidin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The InChIKey is YBFZISGCVWPNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-13-8-9-14(12-15(13)28-7)29-16-10-11-22-18(23-16)24-17(26)21(5,6)25-19(27)30-20(2,3)4/h8-12H,1-7H3,(H,25,27)(H,22,23,24,26).
What are the key properties of tert-butyl N-[1-[[4-(3-methoxy-4-methylphenoxy)pyrimidin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[4-(3-methoxy-4-methylphenoxy)pyrimidin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 416.48 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[4-(3-methoxy-4-methylphenoxy)pyrimidin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 146289834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).