tert-butyl N-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-methylcarbamate

C18H29N5O2 — CID 86331482

IUPACtert-butyl N-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H]1CCCN(c2cc(NC3CC3)ncn2)C1
InChIInChI=1S/C18H29N5O2/c1-18(2,3)25-17(24)22(4)14-6-5-9-23(11-14)16-10-15(19-12-20-16)21-13-7-8-13/h10,12-14H,5-9,11H2,1-4H3,(H,19,20,21)/t14-/m0/s1
InChIKeyMYKXCNQSXDZLGZ-AWEZNQCLSA-N
MW347.46 g/mol
LogP2.89
Rot. Bonds4

About tert-butyl N-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-methylcarbamate

tert-butyl N-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-methylcarbamate (PubChem CID 86331482) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-methylcarbamate
PubChem CID86331482
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Nametert-butyl N-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H]1CCCN(c2cc(NC3CC3)ncn2)C1
InChIInChI=1S/C18H29N5O2/c1-18(2,3)25-17(24)22(4)14-6-5-9-23(11-14)16-10-15(19-12-20-16)21-13-7-8-13/h10,12-14H,5-9,11H2,1-4H3,(H,19,20,21)/t14-/m0/s1
InChIKeyMYKXCNQSXDZLGZ-AWEZNQCLSA-N
XLogP2.89
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-Butyl 4-(6-aminopyrimidin-4-yl)piperazine-1-carboxylate
CID 21934614
1-((3S,4S)-4-amino-1-(6-(cyclopropylamino)pyrimidin-4-yl)pyrrolidin-3-yl)piperidin-2-one
CID 53318987
Tert-butyl 4-(2-aminopyrimidin-4-yl)piperazine-1-carboxylate
CID 49857006
Tert-butyl 4-[[(2-aminopyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
CID 49857007
tert-butyl (3R)-3-[(2-aminopyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 49857009
tert-Butyl 4-[(6-chloropyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 22309472
7-[6-(Isopropylamino)-4-pyrimidinyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
CID 56883748
tert-Butyl 4-((2-chloropyrimidin-4-yl)amino)piperidine-1-carboxylate
CID 22309647
tert-butyl N-(3-((6-fluoropyrimidin-4-yl)amino)propyl)carbamate
CID 114518267
tert-butyl N-{2-[(6-fluoropyrimidin-4-yl)amino]ethyl}carbamate
CID 114518300
N-{1-[6-(dimethylamino)-4-pyrimidinyl]-3-piperidyl}-1-cyclobutanecarboxamide
CID 53185762
N-{1-[6-(Dimethylamino)-4-pyrimidinyl]-3-piperidyl}-N'-(2-methoxyethyl)urea
CID 53185787

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-methylcarbamate (CID 86331482) is tert-butyl N-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@H]1CCCN(c2cc(NC3CC3)ncn2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-methylcarbamate?
The InChIKey is MYKXCNQSXDZLGZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-18(2,3)25-17(24)22(4)14-6-5-9-23(11-14)16-10-15(19-12-20-16)21-13-7-8-13/h10,12-14H,5-9,11H2,1-4H3,(H,19,20,21)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-methylcarbamate?
tert-butyl N-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-methylcarbamate has a molecular weight of 347.46 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 86331482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).