tert-butyl N-methyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate

C20H28N6O3 — CID 122520279

IUPACtert-butyl N-methyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate
SMILESCc1cc(NCCN(C)C(=O)OC(C)(C)C)nc(NC(=O)Nc2ccccc2)n1
InChIInChI=1S/C20H28N6O3/c1-14-13-16(21-11-12-26(5)19(28)29-20(2,3)4)24-17(22-14)25-18(27)23-15-9-7-6-8-10-15/h6-10,13H,11-12H2,1-5H3,(H3,21,22,23,24,25,27)
InChIKeyRCWCKWUDAKAEPQ-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.71
Rot. Bonds6

About tert-butyl N-methyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate

tert-butyl N-methyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate (PubChem CID 122520279) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate
PubChem CID122520279
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Nametert-butyl N-methyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate
SMILESCc1cc(NCCN(C)C(=O)OC(C)(C)C)nc(NC(=O)Nc2ccccc2)n1
InChIInChI=1S/C20H28N6O3/c1-14-13-16(21-11-12-26(5)19(28)29-20(2,3)4)24-17(22-14)25-18(27)23-15-9-7-6-8-10-15/h6-10,13H,11-12H2,1-5H3,(H3,21,22,23,24,25,27)
InChIKeyRCWCKWUDAKAEPQ-UHFFFAOYSA-N
XLogP3.71
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-dimethyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]boronamidic acid
CID 140900566
tert-butyl N-methyl-N-[3-[[6-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl]carbamate
CID 122507335
methyl-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamic acid
CID 166708828
2-[[2-(1,3-benzodioxol-5-ylcarbamoylamino)-6-methylpyrimidin-4-yl]amino]ethyl-methylcarbamic acid
CID 122507251
1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methoxyphenyl)urea
CID 122507226
methyl N-[2-[[6-methyl-2-[(3-methylphenyl)carbamoylamino]pyrimidin-4-yl]amino]ethyl]carbamate
CID 135312676
methyl N-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate
CID 166708829
1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3-methylphenyl)urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methylphenyl)urea
CID 158693336
1-[4-(4-aminobutylamino)-6-methylpyrimidin-2-yl]-3-naphthalen-2-ylurea
CID 157424648
1-[4-methyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]-3-naphthalen-2-ylurea
CID 134284700
N-[4-[[4-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112912891
1-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3-phenylurea
CID 18566756

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate (CID 122520279) is tert-butyl N-methyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate is Cc1cc(NCCN(C)C(=O)OC(C)(C)C)nc(NC(=O)Nc2ccccc2)n1.
What is the InChIKey of tert-butyl N-methyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate?
The InChIKey is RCWCKWUDAKAEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-14-13-16(21-11-12-26(5)19(28)29-20(2,3)4)24-17(22-14)25-18(27)23-15-9-7-6-8-10-15/h6-10,13H,11-12H2,1-5H3,(H3,21,22,23,24,25,27).
What are the key properties of tert-butyl N-methyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate?
tert-butyl N-methyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate has a molecular weight of 400.48 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate is sourced from PubChem (CID 122520279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).