methyl N-[1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate

C17H26ClN5O3 — CID 122635435

IUPACmethyl N-[1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)NC(C)C(=O)N1CCC(CCc2c(N)nc(C)nc2Cl)CC1
InChIInChI=1S/C17H26ClN5O3/c1-10(20-17(25)26-3)16(24)23-8-6-12(7-9-23)4-5-13-14(18)21-11(2)22-15(13)19/h10,12H,4-9H2,1-3H3,(H,20,25)(H2,19,21,22)
InChIKeyCTAGBUIPLIEQID-UHFFFAOYSA-N
MW383.88 g/mol
LogP1.94
Rot. Bonds5

About methyl N-[1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate

methyl N-[1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 122635435) has the molecular formula C17H26ClN5O3 and a molecular weight of 383.88 g/mol. Its IUPAC name is methyl N-[1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID122635435
Molecular FormulaC17H26ClN5O3
Molecular Weight383.88 g/mol
Exact Mass383.17
IUPAC Namemethyl N-[1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)NC(C)C(=O)N1CCC(CCc2c(N)nc(C)nc2Cl)CC1
InChIInChI=1S/C17H26ClN5O3/c1-10(20-17(25)26-3)16(24)23-8-6-12(7-9-23)4-5-13-14(18)21-11(2)22-15(13)19/h10,12H,4-9H2,1-3H3,(H,20,25)(H2,19,21,22)
InChIKeyCTAGBUIPLIEQID-UHFFFAOYSA-N
XLogP1.94
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]propan-1-one;dihydrochloride
CID 131732849
(2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-2-methylhexane-1,4-dione
CID 158163220
N-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepan-1-yl]-1-oxopropan-2-yl]-1-methylpyrazole-3-carboxamide
CID 122635445
(2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(4-methoxyphenyl)-2-methylbutane-1,4-dione
CID 160526661
(2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(1,3-dimethylpyrazol-4-yl)-2-methylbutane-1,4-dione
CID 157405215
(2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepan-1-yl]-2-methyl-4-(2-methyl-1,3-oxazol-4-yl)butane-1,4-dione
CID 148833720
(2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(2-ethylpyrazol-3-yl)-2-methylbutane-1,4-dione
CID 159743248
1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-2-(methylamino)propan-1-one
CID 137381034
tert-butyl N-[1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 55560757
1-[4-[2-(4-amino-2,6-dimethylpyrimidin-5-yl)ethyl]piperidin-1-yl]-2-methyl-4-(1-methylpyrrol-2-yl)butane-1,4-dione
CID 149482336
1-[4-[2-(4-amino-2,6-dimethylpyrimidin-5-yl)ethyl]piperidin-1-yl]-2-methyl-4-(2-methylpyrazol-3-yl)butane-1,4-dione
CID 158047594
methyl N-[(2S)-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 97187729

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 122635435) is methyl N-[1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate is COC(=O)NC(C)C(=O)N1CCC(CCc2c(N)nc(C)nc2Cl)CC1.
What is the InChIKey of methyl N-[1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is CTAGBUIPLIEQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN5O3/c1-10(20-17(25)26-3)16(24)23-8-6-12(7-9-23)4-5-13-14(18)21-11(2)22-15(13)19/h10,12H,4-9H2,1-3H3,(H,20,25)(H2,19,21,22).
What are the key properties of methyl N-[1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
methyl N-[1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 383.88 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 122635435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).