ethanol;ethyl 4-amino-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)amino]pyrimidine-5-carboxylate

C19H25N5O4 — CID 167516983

IUPACethanol;ethyl 4-amino-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)amino]pyrimidine-5-carboxylate
SMILESCCO.CCOC(=O)c1cnc(Nc2ccc3c(c2)CCN(C)C3=O)nc1N
InChIInChI=1S/C17H19N5O3.C2H6O/c1-3-25-16(24)13-9-19-17(21-14(13)18)20-11-4-5-12-10(8-11)6-7-22(2)15(12)23;1-2-3/h4-5,8-9H,3,6-7H2,1-2H3,(H3,18,19,20,21);3H,2H2,1H3
InChIKeyTYULQVHTNAUPCK-UHFFFAOYSA-N
MW387.44 g/mol
LogP1.61
Rot. Bonds4

About ethanol;ethyl 4-amino-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)amino]pyrimidine-5-carboxylate

ethanol;ethyl 4-amino-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)amino]pyrimidine-5-carboxylate (PubChem CID 167516983) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is ethanol;ethyl 4-amino-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethanol;ethyl 4-amino-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)amino]pyrimidine-5-carboxylate
PubChem CID167516983
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC Nameethanol;ethyl 4-amino-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)amino]pyrimidine-5-carboxylate
SMILESCCO.CCOC(=O)c1cnc(Nc2ccc3c(c2)CCN(C)C3=O)nc1N
InChIInChI=1S/C17H19N5O3.C2H6O/c1-3-25-16(24)13-9-19-17(21-14(13)18)20-11-4-5-12-10(8-11)6-7-22(2)15(12)23;1-2-3/h4-5,8-9H,3,6-7H2,1-2H3,(H3,18,19,20,21);3H,2H2,1H3
InChIKeyTYULQVHTNAUPCK-UHFFFAOYSA-N
XLogP1.61
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethanol;ethyl 4-amino-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)amino]pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-amino-2-[(3,3-dioxo-1,3λ6-benzoxathiol-5-yl)amino]pyrimidine-5-carboxylate
CID 167517599
ethyl 4-amino-2-(methylamino)pyrimidine-5-carboxylate
CID 116646909
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3-oxazol-2-yl)pyrimidin-2-yl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 167517068
ethyl 4-amino-2-(3-methyl-4-methylsulfonylanilino)pyrimidine-5-carboxylate;2-phenylethanol
CID 167516820
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-2-yl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 167517427
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 167516794
ethyl 4-amino-2-(cyclohexylamino)pyrimidine-5-carboxylate
CID 25020838
4-amino-N-(1-amino-2,2-dimethylpropylidene)-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide
CID 167517383
ethyl 4-amino-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylate
CID 6472680
ethyl 2-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-4-(pyridine-3-carbonyl)pyrimidine-5-carboxylate
CID 71224472
ethyl 2,4-bis(3-hydroxyanilino)pyrimidine-5-carboxylate
CID 22060485
ethyl 4-(2-methylbenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 71224293

Frequently Asked Questions

What is the IUPAC name of ethanol;ethyl 4-amino-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)amino]pyrimidine-5-carboxylate?
The IUPAC name of ethanol;ethyl 4-amino-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)amino]pyrimidine-5-carboxylate (CID 167516983) is ethanol;ethyl 4-amino-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethanol;ethyl 4-amino-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethanol;ethyl 4-amino-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)amino]pyrimidine-5-carboxylate is CCO.CCOC(=O)c1cnc(Nc2ccc3c(c2)CCN(C)C3=O)nc1N.
What is the InChIKey of ethanol;ethyl 4-amino-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)amino]pyrimidine-5-carboxylate?
The InChIKey is TYULQVHTNAUPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3.C2H6O/c1-3-25-16(24)13-9-19-17(21-14(13)18)20-11-4-5-12-10(8-11)6-7-22(2)15(12)23;1-2-3/h4-5,8-9H,3,6-7H2,1-2H3,(H3,18,19,20,21);3H,2H2,1H3.
What are the key properties of ethanol;ethyl 4-amino-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)amino]pyrimidine-5-carboxylate?
ethanol;ethyl 4-amino-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)amino]pyrimidine-5-carboxylate has a molecular weight of 387.44 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;ethyl 4-amino-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 167516983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).