tert-butyl 3-[(6-amino-5-propanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate

C17H28N6O2 — CID 123513264

IUPACtert-butyl 3-[(6-amino-5-propanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate
SMILES[H]/N=C(\CC)c1c(N)ncnc1NC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H28N6O2/c1-5-12(18)13-14(19)20-10-21-15(13)22-11-7-6-8-23(9-11)16(24)25-17(2,3)4/h10-11,18H,5-9H2,1-4H3,(H3,19,20,21,22)/b18-12+
InChIKeySCKCTDBNJNCJIU-LDADJPATSA-N
MW348.45 g/mol
LogP2.65
Rot. Bonds4

About tert-butyl 3-[(6-amino-5-propanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate

tert-butyl 3-[(6-amino-5-propanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate (PubChem CID 123513264) has the molecular formula C17H28N6O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is tert-butyl 3-[(6-amino-5-propanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(6-amino-5-propanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate
PubChem CID123513264
Molecular FormulaC17H28N6O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC Nametert-butyl 3-[(6-amino-5-propanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate
SMILES[H]/N=C(\CC)c1c(N)ncnc1NC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H28N6O2/c1-5-12(18)13-14(19)20-10-21-15(13)22-11-7-6-8-23(9-11)16(24)25-17(2,3)4/h10-11,18H,5-9H2,1-4H3,(H3,19,20,21,22)/b18-12+
InChIKeySCKCTDBNJNCJIU-LDADJPATSA-N
XLogP2.65
TPSA117.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 4-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]piperazine-1-carboxylate
CID 135271035
Tert-butyl (S)-3-((5,6,7,8-tetrahydropyrido[4,3-D]pyrimidin-4-YL)amino)pyrrolidine-1-carboxylate
CID 57495324
Ethyl 4-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-YL]amino}piperidine-1-carboxylate
CID 50971536
Tert-butyl 4-[[5-(4,4,4-trifluorobutyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 146631443
tert-butyl (2R,5S)-4-(2'-fluorospiro[6,7-dihydropyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 176188463
tert-butyl N-[1-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-3-yl]ethyl]carbamate
CID 133419965
tert-butyl N-[1-(6-ethyl-5-fluoropyrimidin-4-yl)-2-methylpiperidin-4-yl]carbamate
CID 133421599
tert-butyl N-[[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-2-yl]methyl]carbamate
CID 133421726
tert-butyl N-[[1-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methylpiperidin-2-yl]methyl]carbamate
CID 133421729
Tert-butyl 3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-4-methylpiperidine-1-carboxylate
CID 133496087
ethyl 4-[[4-amino-5-[(E)-4-fluorobut-3-enyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 143150950
Tert-butyl 4-[2-(4,6-dichloropyrimidin-5-yl)ethylamino]piperidine-1-carboxylate
CID 58270335

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(6-amino-5-propanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(6-amino-5-propanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate (CID 123513264) is tert-butyl 3-[(6-amino-5-propanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(6-amino-5-propanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(6-amino-5-propanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate is [H]/N=C(\CC)c1c(N)ncnc1NC1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(6-amino-5-propanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate?
The InChIKey is SCKCTDBNJNCJIU-LDADJPATSA-N. The full InChI is InChI=1S/C17H28N6O2/c1-5-12(18)13-14(19)20-10-21-15(13)22-11-7-6-8-23(9-11)16(24)25-17(2,3)4/h10-11,18H,5-9H2,1-4H3,(H3,19,20,21,22)/b18-12+.
What are the key properties of tert-butyl 3-[(6-amino-5-propanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate?
tert-butyl 3-[(6-amino-5-propanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate has a molecular weight of 348.45 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(6-amino-5-propanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 123513264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).