butyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate

C19H32N6O2 — CID 46871205

IUPACbutyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(c2cc(N3CC[C@@H](NC)C3)nc(N)n2)CC1
InChIInChI=1S/C19H32N6O2/c1-3-4-11-27-19(26)24-8-5-14(6-9-24)16-12-17(23-18(20)22-16)25-10-7-15(13-25)21-2/h12,14-15,21H,3-11,13H2,1-2H3,(H2,20,22,23)/t15-/m1/s1
InChIKeyPJQSBPXQLNXERW-OAHLLOKOSA-N
MW376.51 g/mol
LogP1.97
Rot. Bonds6

About butyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate

butyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate (PubChem CID 46871205) has the molecular formula C19H32N6O2 and a molecular weight of 376.51 g/mol. Its IUPAC name is butyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate
PubChem CID46871205
Molecular FormulaC19H32N6O2
Molecular Weight376.51 g/mol
Exact Mass376.26
IUPAC Namebutyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(c2cc(N3CC[C@@H](NC)C3)nc(N)n2)CC1
InChIInChI=1S/C19H32N6O2/c1-3-4-11-27-19(26)24-8-5-14(6-9-24)16-12-17(23-18(20)22-16)25-10-7-15(13-25)21-2/h12,14-15,21H,3-11,13H2,1-2H3,(H2,20,22,23)/t15-/m1/s1
InChIKeyPJQSBPXQLNXERW-OAHLLOKOSA-N
XLogP1.97
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

(2-fluorophenyl)methyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate
CID 46871287
(2-acetamidophenyl)methyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate
CID 46871288
4-cyclopentyl-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine
CID 42623888
butyl 4-(4-aminophenyl)piperidine-1-carboxylate
CID 90886963
4-(2-adamantyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine
CID 59777293
butyl 4-[5-[[1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]carbamoyl]furan-2-yl]piperidine-1-carboxylate
CID 90012480
butyl 4-(cyclopropylamino)piperidine-1-carboxylate
CID 151751894
butyl 3-(methylamino)piperidine-1-carboxylate
CID 175723002
4-N-(cyclopropylmethyl)-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine
CID 91003699
4-N-(cyclopropylmethyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine;hydrochloride
CID 162341551
4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-propan-2-ylpyrimidin-2-amine
CID 53377888
butyl 4-phenylpiperidine-1-carboxylate
CID 22918551

Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of butyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate (CID 46871205) is butyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for butyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for butyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate is CCCCOC(=O)N1CCC(c2cc(N3CC[C@@H](NC)C3)nc(N)n2)CC1.
What is the InChIKey of butyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate?
The InChIKey is PJQSBPXQLNXERW-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H32N6O2/c1-3-4-11-27-19(26)24-8-5-14(6-9-24)16-12-17(23-18(20)22-16)25-10-7-15(13-25)21-2/h12,14-15,21H,3-11,13H2,1-2H3,(H2,20,22,23)/t15-/m1/s1.
What are the key properties of butyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate?
butyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate has a molecular weight of 376.51 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46871205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).