tert-butyl 4-[(2-chloropyrimidin-4-yl)amino]piperidine-1-carboxylate

C14H21ClN4O2 — CID 22309647

IUPACtert-butyl 4-[(2-chloropyrimidin-4-yl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccnc(Cl)n2)CC1
InChIInChI=1S/C14H21ClN4O2/c1-14(2,3)21-13(20)19-8-5-10(6-9-19)17-11-4-7-16-12(15)18-11/h4,7,10H,5-6,8-9H2,1-3H3,(H,16,17,18)
InChIKeyOQEUJMDPPLHAEV-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.94
Rot. Bonds2

About tert-butyl 4-[(2-chloropyrimidin-4-yl)amino]piperidine-1-carboxylate

tert-butyl 4-[(2-chloropyrimidin-4-yl)amino]piperidine-1-carboxylate (PubChem CID 22309647) has the molecular formula C14H21ClN4O2 and a molecular weight of 312.80 g/mol. Its IUPAC name is tert-butyl 4-[(2-chloropyrimidin-4-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-chloropyrimidin-4-yl)amino]piperidine-1-carboxylate
PubChem CID22309647
Molecular FormulaC14H21ClN4O2
Molecular Weight312.80 g/mol
Exact Mass312.14
IUPAC Nametert-butyl 4-[(2-chloropyrimidin-4-yl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccnc(Cl)n2)CC1
InChIInChI=1S/C14H21ClN4O2/c1-14(2,3)21-13(20)19-8-5-10(6-9-19)17-11-4-7-16-12(15)18-11/h4,7,10H,5-6,8-9H2,1-3H3,(H,16,17,18)
InChIKeyOQEUJMDPPLHAEV-UHFFFAOYSA-N
XLogP2.94
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(pyrimidin-2-yl)piperidin-4-yl]acetamide
CID 47208637
Tert-butyl 1'-pyrimidin-4-yl-4,4'-bipiperidine-1-carboxylate
CID 54586777
tert-Butyl 4-(6-aminopyrimidin-4-yl)piperazine-1-carboxylate
CID 21934614
Tert-butyl 4-(2-aminopyrimidin-4-yl)piperazine-1-carboxylate
CID 49857006
Tert-butyl 4-[[(2-aminopyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
CID 49857007
tert-butyl (3R)-3-[(2-aminopyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 49857009
tert-Butyl (2-chloropyrimidin-4-yl)(methyl)carbamate
CID 21959597
tert-Butyl 4-[(6-chloropyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 22309472
Tert-butyl 4-{[(2-chloropyrimidin-4-yl)(methyl)amino]methyl}piperidine-1-carboxylate
CID 71647831
1-(1-Methoxypropan-2-yl)-1-methyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
CID 45831205
2-[4-[[4-(Ethylamino)pyrimidin-2-yl]amino]piperidin-1-yl]acetamide
CID 50963047
N-ethyl-4-[[4-(ethylamino)pyrimidin-2-yl]amino]piperidine-1-carboxamide
CID 50974730

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-chloropyrimidin-4-yl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-chloropyrimidin-4-yl)amino]piperidine-1-carboxylate (CID 22309647) is tert-butyl 4-[(2-chloropyrimidin-4-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-chloropyrimidin-4-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-chloropyrimidin-4-yl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ccnc(Cl)n2)CC1.
What is the InChIKey of tert-butyl 4-[(2-chloropyrimidin-4-yl)amino]piperidine-1-carboxylate?
The InChIKey is OQEUJMDPPLHAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O2/c1-14(2,3)21-13(20)19-8-5-10(6-9-19)17-11-4-7-16-12(15)18-11/h4,7,10H,5-6,8-9H2,1-3H3,(H,16,17,18).
What are the key properties of tert-butyl 4-[(2-chloropyrimidin-4-yl)amino]piperidine-1-carboxylate?
tert-butyl 4-[(2-chloropyrimidin-4-yl)amino]piperidine-1-carboxylate has a molecular weight of 312.80 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-chloropyrimidin-4-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 22309647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).