tert-butyl N-[[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenyl]methyl]carbamate;ethane

C18H26ClN5O2 — CID 144742959

IUPACtert-butyl N-[[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenyl]methyl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)NCc1ccc(Nc2nc(Cl)ncc2N)cc1
InChIInChI=1S/C16H20ClN5O2.C2H6/c1-16(2,3)24-15(23)20-8-10-4-6-11(7-5-10)21-13-12(18)9-19-14(17)22-13;1-2/h4-7,9H,8,18H2,1-3H3,(H,20,23)(H,19,21,22);1-2H3
InChIKeyOGLRXAGQWOAIDB-UHFFFAOYSA-N
MW379.89 g/mol
LogP4.51
Rot. Bonds4

About tert-butyl N-[[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenyl]methyl]carbamate;ethane

tert-butyl N-[[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenyl]methyl]carbamate;ethane (PubChem CID 144742959) has the molecular formula C18H26ClN5O2 and a molecular weight of 379.89 g/mol. Its IUPAC name is tert-butyl N-[[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenyl]methyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenyl]methyl]carbamate;ethane
PubChem CID144742959
Molecular FormulaC18H26ClN5O2
Molecular Weight379.89 g/mol
Exact Mass379.18
IUPAC Nametert-butyl N-[[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenyl]methyl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)NCc1ccc(Nc2nc(Cl)ncc2N)cc1
InChIInChI=1S/C16H20ClN5O2.C2H6/c1-16(2,3)24-15(23)20-8-10-4-6-11(7-5-10)21-13-12(18)9-19-14(17)22-13;1-2/h4-7,9H,8,18H2,1-3H3,(H,20,23)(H,19,21,22);1-2H3
InChIKeyOGLRXAGQWOAIDB-UHFFFAOYSA-N
XLogP4.51
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenyl]methyl]carbamate;ethane with MolForge

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Related Compounds

tert-butyl N-[[4-(aminosulfanylamino)phenyl]methyl]carbamate
CID 142539793
4-[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenoxy]butanoic acid
CID 123847132
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
tert-butyl N-[[4-(3-hydroxypropylamino)phenyl]methyl]carbamate
CID 82539735
tert-butyl N-[(2R)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-3,3-dimethylbutyl]carbamate
CID 87428396
tert-butyl N-[[4-[[(6-aminothieno[3,2-b]pyridin-7-yl)amino]methyl]phenyl]methyl]carbamate
CID 164524704
tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774
tert-butyl N-[[4-[(6-methylimidazo[1,2-a]pyrazin-3-yl)amino]phenyl]methyl]carbamate
CID 101368480
tert-butyl N-[[4-(2-aminoethoxy)phenyl]methyl]carbamate
CID 156874052
tert-butyl N-[[6-(1-aminocyclopropyl)-3-pyridinyl]methyl]carbamate
CID 67390801
tert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate
CID 134274886
tert-butyl N-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]carbamate
CID 122714734

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenyl]methyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenyl]methyl]carbamate;ethane (CID 144742959) is tert-butyl N-[[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenyl]methyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenyl]methyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenyl]methyl]carbamate;ethane is CC.CC(C)(C)OC(=O)NCc1ccc(Nc2nc(Cl)ncc2N)cc1.
What is the InChIKey of tert-butyl N-[[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenyl]methyl]carbamate;ethane?
The InChIKey is OGLRXAGQWOAIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O2.C2H6/c1-16(2,3)24-15(23)20-8-10-4-6-11(7-5-10)21-13-12(18)9-19-14(17)22-13;1-2/h4-7,9H,8,18H2,1-3H3,(H,20,23)(H,19,21,22);1-2H3.
What are the key properties of tert-butyl N-[[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenyl]methyl]carbamate;ethane?
tert-butyl N-[[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenyl]methyl]carbamate;ethane has a molecular weight of 379.89 g/mol, XLogP of 4.51, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenyl]methyl]carbamate;ethane is sourced from PubChem (CID 144742959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).