tert-butyl formate;5,6-dimethyl-4-N-piperidin-4-yl-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine

C22H34N6O2 — CID 174740834

IUPACtert-butyl formate;5,6-dimethyl-4-N-piperidin-4-yl-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
SMILESCC(C)(C)OC=O.Cc1nc(NCc2ccccn2)nc(NC2CCNCC2)c1C
InChIInChI=1S/C17H24N6.C5H10O2/c1-12-13(2)21-17(20-11-15-5-3-4-8-19-15)23-16(12)22-14-6-9-18-10-7-14;1-5(2,3)7-4-6/h3-5,8,14,18H,6-7,9-11H2,1-2H3,(H2,20,21,22,23);4H,1-3H3
InChIKeyCACPKLFHLRLDGS-UHFFFAOYSA-N
MW414.55 g/mol
LogP3.22
Rot. Bonds6

About tert-butyl formate;5,6-dimethyl-4-N-piperidin-4-yl-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine

tert-butyl formate;5,6-dimethyl-4-N-piperidin-4-yl-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 174740834) has the molecular formula C22H34N6O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is tert-butyl formate;5,6-dimethyl-4-N-piperidin-4-yl-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Nametert-butyl formate;5,6-dimethyl-4-N-piperidin-4-yl-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
PubChem CID174740834
Molecular FormulaC22H34N6O2
Molecular Weight414.55 g/mol
Exact Mass414.27
IUPAC Nametert-butyl formate;5,6-dimethyl-4-N-piperidin-4-yl-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
SMILESCC(C)(C)OC=O.Cc1nc(NCc2ccccn2)nc(NC2CCNCC2)c1C
InChIInChI=1S/C17H24N6.C5H10O2/c1-12-13(2)21-17(20-11-15-5-3-4-8-19-15)23-16(12)22-14-6-9-18-10-7-14;1-5(2,3)7-4-6/h3-5,8,14,18H,6-7,9-11H2,1-2H3,(H2,20,21,22,23);4H,1-3H3
InChIKeyCACPKLFHLRLDGS-UHFFFAOYSA-N
XLogP3.22
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl formate;5,6-dimethyl-4-N-piperidin-4-yl-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

3-[[5,6-dimethyl-2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]cyclopentan-1-ol
CID 71738479
5,6-dimethyl-4-N-[1-(2-methylpropyl)piperidin-4-yl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 174850321
2-N-[(4-chloro-2-pyridinyl)methyl]-4-N-cyclohexyl-5,6-dimethylpyrimidine-2,4-diamine
CID 71738408
4-N-cyclohexyl-5,6-dimethyl-2-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-2,4-diamine
CID 71738340
4-N-(2-chlorophenyl)-5,6-dimethyl-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 71738749
4-N-(4,4-difluorocyclohexyl)-5,6-dimethyl-2-N-[(4-methyl-2-pyridinyl)methyl]pyrimidine-2,4-diamine
CID 71738409
ethane;2-[4-[[3-(hydroxymethyl)cyclopentyl]amino]-6-methyl-2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]-7-methyl-6H-furo[2,3-c]pyridin-5-one
CID 143945558
tert-butyl formate;N-(4-fluorophenyl)piperidin-4-amine;molecular hydrogen
CID 142818280
tert-butyl formate;piperidin-3-yl(pyridin-2-yl)methanone
CID 174588553
tert-butyl formate;6-(2-piperidin-4-ylethyl)pyridin-2-amine
CID 174637233
N-[(3-bromophenyl)methyl]piperidin-4-amine;tert-butyl formate
CID 174709492
ethyl 4-[[3-(pyridin-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate
CID 112952020

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;5,6-dimethyl-4-N-piperidin-4-yl-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of tert-butyl formate;5,6-dimethyl-4-N-piperidin-4-yl-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine (CID 174740834) is tert-butyl formate;5,6-dimethyl-4-N-piperidin-4-yl-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for tert-butyl formate;5,6-dimethyl-4-N-piperidin-4-yl-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for tert-butyl formate;5,6-dimethyl-4-N-piperidin-4-yl-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine is CC(C)(C)OC=O.Cc1nc(NCc2ccccn2)nc(NC2CCNCC2)c1C.
What is the InChIKey of tert-butyl formate;5,6-dimethyl-4-N-piperidin-4-yl-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is CACPKLFHLRLDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6.C5H10O2/c1-12-13(2)21-17(20-11-15-5-3-4-8-19-15)23-16(12)22-14-6-9-18-10-7-14;1-5(2,3)7-4-6/h3-5,8,14,18H,6-7,9-11H2,1-2H3,(H2,20,21,22,23);4H,1-3H3.
What are the key properties of tert-butyl formate;5,6-dimethyl-4-N-piperidin-4-yl-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine?
tert-butyl formate;5,6-dimethyl-4-N-piperidin-4-yl-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 414.55 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;5,6-dimethyl-4-N-piperidin-4-yl-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 174740834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).