tert-butyl N-[(1S)-1-(2-chloro-6-propylpyrimidin-4-yl)ethyl]-N-pyrrolidin-3-ylcarbamate

C18H29ClN4O2 — CID 88922700

IUPACtert-butyl N-[(1S)-1-(2-chloro-6-propylpyrimidin-4-yl)ethyl]-N-pyrrolidin-3-ylcarbamate
SMILESCCCc1cc([C@H](C)N(C(=O)OC(C)(C)C)C2CCNC2)nc(Cl)n1
InChIInChI=1S/C18H29ClN4O2/c1-6-7-13-10-15(22-16(19)21-13)12(2)23(14-8-9-20-11-14)17(24)25-18(3,4)5/h10,12,14,20H,6-9,11H2,1-5H3/t12-,14?/m0/s1
InChIKeyOGQDQTPZFOGQGH-NBFOIZRFSA-N
MW368.91 g/mol
LogP3.74
Rot. Bonds5

About tert-butyl N-[(1S)-1-(2-chloro-6-propylpyrimidin-4-yl)ethyl]-N-pyrrolidin-3-ylcarbamate

tert-butyl N-[(1S)-1-(2-chloro-6-propylpyrimidin-4-yl)ethyl]-N-pyrrolidin-3-ylcarbamate (PubChem CID 88922700) has the molecular formula C18H29ClN4O2 and a molecular weight of 368.91 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(2-chloro-6-propylpyrimidin-4-yl)ethyl]-N-pyrrolidin-3-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(2-chloro-6-propylpyrimidin-4-yl)ethyl]-N-pyrrolidin-3-ylcarbamate
PubChem CID88922700
Molecular FormulaC18H29ClN4O2
Molecular Weight368.91 g/mol
Exact Mass368.20
IUPAC Nametert-butyl N-[(1S)-1-(2-chloro-6-propylpyrimidin-4-yl)ethyl]-N-pyrrolidin-3-ylcarbamate
SMILESCCCc1cc([C@H](C)N(C(=O)OC(C)(C)C)C2CCNC2)nc(Cl)n1
InChIInChI=1S/C18H29ClN4O2/c1-6-7-13-10-15(22-16(19)21-13)12(2)23(14-8-9-20-11-14)17(24)25-18(3,4)5/h10,12,14,20H,6-9,11H2,1-5H3/t12-,14?/m0/s1
InChIKeyOGQDQTPZFOGQGH-NBFOIZRFSA-N
XLogP3.74
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl (1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl)carbamate
CID 45106477
tert-butyl N-[(3S)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-yl]-N-methylcarbamate
CID 97592835
Tert-butyl 2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-4,4-difluoropiperidine-1-carboxylate
CID 89782900
tert-butyl N-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate
CID 135240743
Tert-butyl 3-[[3-amino-2-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]pyrrolidine-1-carboxylate
CID 173908352
1-[(2R)-2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 95840832
1-[(2S)-2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 95840833
1-[2-[2-Amino-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110269035
tert-butyl N-{1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]pyrrolidin-3-yl}carbamate
CID 126849973
8-(4-Cyclobutyl-6-methylpyrimidin-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 56869320
tert-butyl (2R)-2-[2-(methylamino)pyrimidin-4-yl]pyrrolidine-1-carboxylate
CID 57984280
Tert-butyl 2-[2-(propan-2-ylamino)pyrimidin-4-yl]pyrrolidine-1-carboxylate
CID 58336883

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(2-chloro-6-propylpyrimidin-4-yl)ethyl]-N-pyrrolidin-3-ylcarbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(2-chloro-6-propylpyrimidin-4-yl)ethyl]-N-pyrrolidin-3-ylcarbamate (CID 88922700) is tert-butyl N-[(1S)-1-(2-chloro-6-propylpyrimidin-4-yl)ethyl]-N-pyrrolidin-3-ylcarbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(2-chloro-6-propylpyrimidin-4-yl)ethyl]-N-pyrrolidin-3-ylcarbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(2-chloro-6-propylpyrimidin-4-yl)ethyl]-N-pyrrolidin-3-ylcarbamate is CCCc1cc([C@H](C)N(C(=O)OC(C)(C)C)C2CCNC2)nc(Cl)n1.
What is the InChIKey of tert-butyl N-[(1S)-1-(2-chloro-6-propylpyrimidin-4-yl)ethyl]-N-pyrrolidin-3-ylcarbamate?
The InChIKey is OGQDQTPZFOGQGH-NBFOIZRFSA-N. The full InChI is InChI=1S/C18H29ClN4O2/c1-6-7-13-10-15(22-16(19)21-13)12(2)23(14-8-9-20-11-14)17(24)25-18(3,4)5/h10,12,14,20H,6-9,11H2,1-5H3/t12-,14?/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(2-chloro-6-propylpyrimidin-4-yl)ethyl]-N-pyrrolidin-3-ylcarbamate?
tert-butyl N-[(1S)-1-(2-chloro-6-propylpyrimidin-4-yl)ethyl]-N-pyrrolidin-3-ylcarbamate has a molecular weight of 368.91 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(2-chloro-6-propylpyrimidin-4-yl)ethyl]-N-pyrrolidin-3-ylcarbamate is sourced from PubChem (CID 88922700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).