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

C20H33N5O4 — CID 171483008

IUPACethyl 4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate
SMILESCCCNc1ncc(C(=O)OCC)c(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C20H33N5O4/c1-6-10-21-18-22-12-15(17(26)28-7-2)16(24-18)23-14-9-8-11-25(13-14)19(27)29-20(3,4)5/h12,14H,6-11,13H2,1-5H3,(H2,21,22,23,24)/t14-/m1/s1
InChIKeyOOUDYIJJSPJQIG-CQSZACIVSA-N
MW407.52 g/mol
LogP3.29
Rot. Bonds7

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

ethyl 4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate (PubChem CID 171483008) has the molecular formula C20H33N5O4 and a molecular weight of 407.52 g/mol. Its IUPAC name is ethyl 4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate
PubChem CID171483008
Molecular FormulaC20H33N5O4
Molecular Weight407.52 g/mol
Exact Mass407.25
IUPAC Nameethyl 4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate
SMILESCCCNc1ncc(C(=O)OCC)c(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C20H33N5O4/c1-6-10-21-18-22-12-15(17(26)28-7-2)16(24-18)23-14-9-8-11-25(13-14)19(27)29-20(3,4)5/h12,14H,6-11,13H2,1-5H3,(H2,21,22,23,24)/t14-/m1/s1
InChIKeyOOUDYIJJSPJQIG-CQSZACIVSA-N
XLogP3.29
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate
CID 175562032
ethyl 2-(butylamino)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidine-5-carboxylate
CID 171483001
ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate
CID 175562049
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
2-(butylamino)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-5-carboxylic acid
CID 171483040
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
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
tert-butyl (3R)-3-[[5-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 140500493

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate (CID 171483008) is ethyl 4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate is CCCNc1ncc(C(=O)OCC)c(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of ethyl 4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate?
The InChIKey is OOUDYIJJSPJQIG-CQSZACIVSA-N. The full InChI is InChI=1S/C20H33N5O4/c1-6-10-21-18-22-12-15(17(26)28-7-2)16(24-18)23-14-9-8-11-25(13-14)19(27)29-20(3,4)5/h12,14H,6-11,13H2,1-5H3,(H2,21,22,23,24)/t14-/m1/s1.
What are the key properties of ethyl 4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate?
ethyl 4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate has a molecular weight of 407.52 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate is sourced from PubChem (CID 171483008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).