ethyl 2-(butylamino)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidine-5-carboxylate

C21H35N5O4 — CID 171483001

IUPACethyl 2-(butylamino)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidine-5-carboxylate
SMILESCCCCNc1ncc(C(=O)OCC)c(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C21H35N5O4/c1-6-8-11-22-19-23-13-16(18(27)29-7-2)17(25-19)24-15-10-9-12-26(14-15)20(28)30-21(3,4)5/h13,15H,6-12,14H2,1-5H3,(H2,22,23,24,25)/t15-/m0/s1
InChIKeyRZKJSOJZVAMEHK-HNNXBMFYSA-N
MW421.54 g/mol
LogP3.68
Rot. Bonds8

About ethyl 2-(butylamino)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidine-5-carboxylate

ethyl 2-(butylamino)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidine-5-carboxylate (PubChem CID 171483001) has the molecular formula C21H35N5O4 and a molecular weight of 421.54 g/mol. Its IUPAC name is ethyl 2-(butylamino)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(butylamino)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidine-5-carboxylate
PubChem CID171483001
Molecular FormulaC21H35N5O4
Molecular Weight421.54 g/mol
Exact Mass421.27
IUPAC Nameethyl 2-(butylamino)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidine-5-carboxylate
SMILESCCCCNc1ncc(C(=O)OCC)c(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C21H35N5O4/c1-6-8-11-22-19-23-13-16(18(27)29-7-2)17(25-19)24-15-10-9-12-26(14-15)20(28)30-21(3,4)5/h13,15H,6-12,14H2,1-5H3,(H2,22,23,24,25)/t15-/m0/s1
InChIKeyRZKJSOJZVAMEHK-HNNXBMFYSA-N
XLogP3.68
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-(butylamino)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate
CID 171483008
ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate
CID 175562032
ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate
CID 175562049
2-(butylamino)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-5-carboxylic acid
CID 171483040
4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-(propan-2-ylamino)pyrimidine-5-carboxylic acid
CID 171482996
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-(propan-2-ylamino)pyrimidine-5-carboxylic acid
CID 175562061
ethyl 5-chloro-6-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridine-3-carboxylate
CID 68960873
tert-butyl (3R)-3-[(3,6-dimethyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 140933931
tert-butyl 4-[[4-(cyclohexylamino)-2-(2-hydroxyethylamino)pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
CID 137399670
2-(butylamino)-4-(cyclohexylamino)-N-(cyclohexylmethyl)pyrimidine-5-carboxamide
CID 144944262
tert-butyl (3R)-3-[(3,5-dimethyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 140933973
ethyl 5-fluoro-6-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate
CID 68966499

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(butylamino)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(butylamino)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidine-5-carboxylate (CID 171483001) is ethyl 2-(butylamino)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(butylamino)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(butylamino)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidine-5-carboxylate is CCCCNc1ncc(C(=O)OCC)c(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of ethyl 2-(butylamino)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidine-5-carboxylate?
The InChIKey is RZKJSOJZVAMEHK-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H35N5O4/c1-6-8-11-22-19-23-13-16(18(27)29-7-2)17(25-19)24-15-10-9-12-26(14-15)20(28)30-21(3,4)5/h13,15H,6-12,14H2,1-5H3,(H2,22,23,24,25)/t15-/m0/s1.
What are the key properties of ethyl 2-(butylamino)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidine-5-carboxylate?
ethyl 2-(butylamino)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidine-5-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(butylamino)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 171483001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).