tert-butyl N-[3-[2-chloro-4-[[1-(hydroxymethyl)cyclohexyl]amino]pyrimidin-5-yl]prop-2-ynyl]carbamate

C19H27ClN4O3 — CID 162360184

IUPACtert-butyl N-[3-[2-chloro-4-[[1-(hydroxymethyl)cyclohexyl]amino]pyrimidin-5-yl]prop-2-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCC#Cc1cnc(Cl)nc1NC1(CO)CCCCC1
InChIInChI=1S/C19H27ClN4O3/c1-18(2,3)27-17(26)21-11-7-8-14-12-22-16(20)23-15(14)24-19(13-25)9-5-4-6-10-19/h12,25H,4-6,9-11,13H2,1-3H3,(H,21,26)(H,22,23,24)
InChIKeyKYKXEAMCTGKLPD-UHFFFAOYSA-N
MW394.90 g/mol
LogP3.11
Rot. Bonds4

About tert-butyl N-[3-[2-chloro-4-[[1-(hydroxymethyl)cyclohexyl]amino]pyrimidin-5-yl]prop-2-ynyl]carbamate

tert-butyl N-[3-[2-chloro-4-[[1-(hydroxymethyl)cyclohexyl]amino]pyrimidin-5-yl]prop-2-ynyl]carbamate (PubChem CID 162360184) has the molecular formula C19H27ClN4O3 and a molecular weight of 394.90 g/mol. Its IUPAC name is tert-butyl N-[3-[2-chloro-4-[[1-(hydroxymethyl)cyclohexyl]amino]pyrimidin-5-yl]prop-2-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-chloro-4-[[1-(hydroxymethyl)cyclohexyl]amino]pyrimidin-5-yl]prop-2-ynyl]carbamate
PubChem CID162360184
Molecular FormulaC19H27ClN4O3
Molecular Weight394.90 g/mol
Exact Mass394.18
IUPAC Nametert-butyl N-[3-[2-chloro-4-[[1-(hydroxymethyl)cyclohexyl]amino]pyrimidin-5-yl]prop-2-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCC#Cc1cnc(Cl)nc1NC1(CO)CCCCC1
InChIInChI=1S/C19H27ClN4O3/c1-18(2,3)27-17(26)21-11-7-8-14-12-22-16(20)23-15(14)24-19(13-25)9-5-4-6-10-19/h12,25H,4-6,9-11,13H2,1-3H3,(H,21,26)(H,22,23,24)
InChIKeyKYKXEAMCTGKLPD-UHFFFAOYSA-N
XLogP3.11
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[2-chloro-4-[[1-(hydroxymethyl)cyclohexyl]amino]pyrimidin-5-yl]prop-2-ynyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[1-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclopentyl]methyl]carbamate
CID 86695607
methyl 3-[2-chloro-4-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]pyrimidin-5-yl]-2-oxopropanoate
CID 159885186
1-aminocyclohexane-1-carboxylic acid;bis((1-aminocyclohexyl)methanol);tert-butyl N-[3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl]carbamate;tert-butyl N-[[2-chloro-7-(1-formylcyclohexyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;bis(tert-butyl N-prop-2-ynylcarbamate);1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexane-1-carbaldehyde;[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexyl]methanol;2,4-dichloro-5-iodopyrimidine;prop-2-yn-1-amine
CID 157319446
N-[[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-3,3-dimethylbutanamide
CID 137457172
[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclopentyl]methanol
CID 114043278
[[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxy]methanol
CID 155260969
[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexyl]methylcarbamic acid
CID 138556745
tert-butyl N-[(2S)-1-[5-[2-chloro-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate
CID 90052758
tert-butyl N-[2-[[1-(hydroxymethyl)cyclohexyl]amino]ethyl]carbamate
CID 112555055
methyl 2-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]cyclohexyl]acetate
CID 162360082
tert-butyl N-[[1-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]carbamate
CID 141342582
1-[[2-chloro-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]amino]cyclohexane-1-carbaldehyde
CID 165172623

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-chloro-4-[[1-(hydroxymethyl)cyclohexyl]amino]pyrimidin-5-yl]prop-2-ynyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-chloro-4-[[1-(hydroxymethyl)cyclohexyl]amino]pyrimidin-5-yl]prop-2-ynyl]carbamate (CID 162360184) is tert-butyl N-[3-[2-chloro-4-[[1-(hydroxymethyl)cyclohexyl]amino]pyrimidin-5-yl]prop-2-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-chloro-4-[[1-(hydroxymethyl)cyclohexyl]amino]pyrimidin-5-yl]prop-2-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-chloro-4-[[1-(hydroxymethyl)cyclohexyl]amino]pyrimidin-5-yl]prop-2-ynyl]carbamate is CC(C)(C)OC(=O)NCC#Cc1cnc(Cl)nc1NC1(CO)CCCCC1.
What is the InChIKey of tert-butyl N-[3-[2-chloro-4-[[1-(hydroxymethyl)cyclohexyl]amino]pyrimidin-5-yl]prop-2-ynyl]carbamate?
The InChIKey is KYKXEAMCTGKLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN4O3/c1-18(2,3)27-17(26)21-11-7-8-14-12-22-16(20)23-15(14)24-19(13-25)9-5-4-6-10-19/h12,25H,4-6,9-11,13H2,1-3H3,(H,21,26)(H,22,23,24).
What are the key properties of tert-butyl N-[3-[2-chloro-4-[[1-(hydroxymethyl)cyclohexyl]amino]pyrimidin-5-yl]prop-2-ynyl]carbamate?
tert-butyl N-[3-[2-chloro-4-[[1-(hydroxymethyl)cyclohexyl]amino]pyrimidin-5-yl]prop-2-ynyl]carbamate has a molecular weight of 394.90 g/mol, XLogP of 3.11, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-chloro-4-[[1-(hydroxymethyl)cyclohexyl]amino]pyrimidin-5-yl]prop-2-ynyl]carbamate is sourced from PubChem (CID 162360184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).