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

C19H31N5O4 — CID 175562049

IUPACethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate
SMILESCCCNc1ncc(C(=O)OCC)c(NC2CCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C19H31N5O4/c1-6-9-20-17-21-11-14(16(25)27-7-2)15(23-17)22-13-8-10-24(12-13)18(26)28-19(3,4)5/h11,13H,6-10,12H2,1-5H3,(H2,20,21,22,23)
InChIKeyOROIVZZBWRDGLO-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.90
Rot. Bonds7

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

ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate (PubChem CID 175562049) has the molecular formula C19H31N5O4 and a molecular weight of 393.49 g/mol. Its IUPAC name is ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate
PubChem CID175562049
Molecular FormulaC19H31N5O4
Molecular Weight393.49 g/mol
Exact Mass393.24
IUPAC Nameethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate
SMILESCCCNc1ncc(C(=O)OCC)c(NC2CCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C19H31N5O4/c1-6-9-20-17-21-11-14(16(25)27-7-2)15(23-17)22-13-8-10-24(12-13)18(26)28-19(3,4)5/h11,13H,6-10,12H2,1-5H3,(H2,20,21,22,23)
InChIKeyOROIVZZBWRDGLO-UHFFFAOYSA-N
XLogP2.90
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2-(propylamino)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 2-(butylamino)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidine-5-carboxylate
CID 171483001
2-(butylamino)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-5-carboxylic acid
CID 171483040
ethyl 5-fluoro-6-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate
CID 68966499
tert-butyl 4-[[4-(cyclohexylamino)-2-(2-hydroxyethylamino)pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
CID 137399670
tert-butyl 3-[(4-amino-5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 118043224
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
tert-butyl 3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 167350845
ethyl 5-chloro-6-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridine-3-carboxylate
CID 68960873
tert-butyl 3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 175226437

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate (CID 175562049) is ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate is CCCNc1ncc(C(=O)OCC)c(NC2CCN(C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate?
The InChIKey is OROIVZZBWRDGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O4/c1-6-9-20-17-21-11-14(16(25)27-7-2)15(23-17)22-13-8-10-24(12-13)18(26)28-19(3,4)5/h11,13H,6-10,12H2,1-5H3,(H2,20,21,22,23).
What are the key properties of ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate?
ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate has a molecular weight of 393.49 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate is sourced from PubChem (CID 175562049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).