tert-butyl 3-[[2-(dimethylamino)pyrimidin-4-yl]methylamino]-5-methylpiperidine-1-carboxylate

C18H31N5O2 — CID 126816663

IUPACtert-butyl 3-[[2-(dimethylamino)pyrimidin-4-yl]methylamino]-5-methylpiperidine-1-carboxylate
SMILESCC1CC(NCc2ccnc(N(C)C)n2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H31N5O2/c1-13-9-15(12-23(11-13)17(24)25-18(2,3)4)20-10-14-7-8-19-16(21-14)22(5)6/h7-8,13,15,20H,9-12H2,1-6H3
InChIKeyVJHQJHZAOVKUGD-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.28
Rot. Bonds4

About tert-butyl 3-[[2-(dimethylamino)pyrimidin-4-yl]methylamino]-5-methylpiperidine-1-carboxylate

tert-butyl 3-[[2-(dimethylamino)pyrimidin-4-yl]methylamino]-5-methylpiperidine-1-carboxylate (PubChem CID 126816663) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is tert-butyl 3-[[2-(dimethylamino)pyrimidin-4-yl]methylamino]-5-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-(dimethylamino)pyrimidin-4-yl]methylamino]-5-methylpiperidine-1-carboxylate
PubChem CID126816663
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Nametert-butyl 3-[[2-(dimethylamino)pyrimidin-4-yl]methylamino]-5-methylpiperidine-1-carboxylate
SMILESCC1CC(NCc2ccnc(N(C)C)n2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H31N5O2/c1-13-9-15(12-23(11-13)17(24)25-18(2,3)4)20-10-14-7-8-19-16(21-14)22(5)6/h7-8,13,15,20H,9-12H2,1-6H3
InChIKeyVJHQJHZAOVKUGD-UHFFFAOYSA-N
XLogP2.28
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(dimethylamino)pyrimidin-4-yl]methylamino]-5-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-(dimethylamino)pyrimidin-4-yl]methylamino]-5-methylpiperidine-1-carboxylate (CID 126816663) is tert-butyl 3-[[2-(dimethylamino)pyrimidin-4-yl]methylamino]-5-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-(dimethylamino)pyrimidin-4-yl]methylamino]-5-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-(dimethylamino)pyrimidin-4-yl]methylamino]-5-methylpiperidine-1-carboxylate is CC1CC(NCc2ccnc(N(C)C)n2)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[2-(dimethylamino)pyrimidin-4-yl]methylamino]-5-methylpiperidine-1-carboxylate?
The InChIKey is VJHQJHZAOVKUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-13-9-15(12-23(11-13)17(24)25-18(2,3)4)20-10-14-7-8-19-16(21-14)22(5)6/h7-8,13,15,20H,9-12H2,1-6H3.
What are the key properties of tert-butyl 3-[[2-(dimethylamino)pyrimidin-4-yl]methylamino]-5-methylpiperidine-1-carboxylate?
tert-butyl 3-[[2-(dimethylamino)pyrimidin-4-yl]methylamino]-5-methylpiperidine-1-carboxylate has a molecular weight of 349.48 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-(dimethylamino)pyrimidin-4-yl]methylamino]-5-methylpiperidine-1-carboxylate is sourced from PubChem (CID 126816663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).