tert-butyl N-[[1-(6-chloropyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate

C14H21ClN4O2 — CID 71632384

IUPACtert-butyl N-[[1-(6-chloropyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCN1c1cc(Cl)ncn1
InChIInChI=1S/C14H21ClN4O2/c1-14(2,3)21-13(20)16-8-10-5-4-6-19(10)12-7-11(15)17-9-18-12/h7,9-10H,4-6,8H2,1-3H3,(H,16,20)
InChIKeyPHBGXLZWPAYQDF-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.62
Rot. Bonds3

About tert-butyl N-[[1-(6-chloropyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate

tert-butyl N-[[1-(6-chloropyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate (PubChem CID 71632384) has the molecular formula C14H21ClN4O2 and a molecular weight of 312.80 g/mol. Its IUPAC name is tert-butyl N-[[1-(6-chloropyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(6-chloropyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate
PubChem CID71632384
Molecular FormulaC14H21ClN4O2
Molecular Weight312.80 g/mol
Exact Mass312.14
IUPAC Nametert-butyl N-[[1-(6-chloropyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCN1c1cc(Cl)ncn1
InChIInChI=1S/C14H21ClN4O2/c1-14(2,3)21-13(20)16-8-10-5-4-6-19(10)12-7-11(15)17-9-18-12/h7,9-10H,4-6,8H2,1-3H3,(H,16,20)
InChIKeyPHBGXLZWPAYQDF-UHFFFAOYSA-N
XLogP2.62
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate
CID 71648579
tert-butyl N-[[1-(2-amino-6-chloropyrimidin-4-yl)piperidin-2-yl]methyl]carbamate
CID 133397090
tert-butyl N-[[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperidin-2-yl]methyl]carbamate
CID 133421724
tert-butyl N-[[1-(2-chloropyrimidin-4-yl)piperidin-2-yl]methyl]carbamate
CID 71632207
tert-butyl N-[[1-(2-methyl-4-pyridinyl)pyrrolidin-2-yl]methyl]carbamate
CID 133464758
tert-butyl N-[[1-(5-methylpyrimidin-2-yl)pyrrolidin-2-yl]methyl]carbamate
CID 133403597
tert-butyl N-[[(2S)-1-(4-cyano-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 97174201
tert-butyl N-[[(2R)-1-(3-methylpyrazin-2-yl)pyrrolidin-2-yl]methyl]carbamate
CID 97176839
tert-butyl N-[[(2S)-1-(4-chloropyrimidin-2-yl)piperidin-2-yl]methyl]carbamate
CID 97174203
tert-butyl N-[[1-(5-bromo-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 71632208
tert-butyl N-[[(2S)-1-(6-bromo-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 97174187
tert-butyl N-[[1-(5-methylquinazolin-4-yl)piperidin-2-yl]methyl]carbamate
CID 133397040

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(6-chloropyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(6-chloropyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate (CID 71632384) is tert-butyl N-[[1-(6-chloropyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(6-chloropyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(6-chloropyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCCN1c1cc(Cl)ncn1.
What is the InChIKey of tert-butyl N-[[1-(6-chloropyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate?
The InChIKey is PHBGXLZWPAYQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O2/c1-14(2,3)21-13(20)16-8-10-5-4-6-19(10)12-7-11(15)17-9-18-12/h7,9-10H,4-6,8H2,1-3H3,(H,16,20).
What are the key properties of tert-butyl N-[[1-(6-chloropyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate?
tert-butyl N-[[1-(6-chloropyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate has a molecular weight of 312.80 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(6-chloropyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 71632384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).