1-[(2R)-butan-2-yl]-5-[(1R)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione

C19H21ClN4O3 — CID 29098464

IUPAC1-[(2R)-butan-2-yl]-5-[(1R)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione
SMILESCC[C@@H](C)n1c(O)c([C@H]2NCCc3c2[nH]c2ccc(Cl)cc32)c(=O)[nH]c1=O
InChIInChI=1S/C19H21ClN4O3/c1-3-9(2)24-18(26)14(17(25)23-19(24)27)16-15-11(6-7-21-16)12-8-10(20)4-5-13(12)22-15/h4-5,8-9,16,21-22,26H,3,6-7H2,1-2H3,(H,23,25,27)/t9-,16-/m1/s1
InChIKeyQUFQFWYOZLIIRB-JDNHERCYSA-N
MW388.86 g/mol
LogP2.58
Rot. Bonds3

About 1-[(2R)-butan-2-yl]-5-[(1R)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione

1-[(2R)-butan-2-yl]-5-[(1R)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 29098464) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-5-[(1R)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R)-butan-2-yl]-5-[(1R)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione
PubChem CID29098464
Molecular FormulaC19H21ClN4O3
Molecular Weight388.86 g/mol
Exact Mass388.13
IUPAC Name1-[(2R)-butan-2-yl]-5-[(1R)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione
SMILESCC[C@@H](C)n1c(O)c([C@H]2NCCc3c2[nH]c2ccc(Cl)cc32)c(=O)[nH]c1=O
InChIInChI=1S/C19H21ClN4O3/c1-3-9(2)24-18(26)14(17(25)23-19(24)27)16-15-11(6-7-21-16)12-8-10(20)4-5-13(12)22-15/h4-5,8-9,16,21-22,26H,3,6-7H2,1-2H3,(H,23,25,27)/t9-,16-/m1/s1
InChIKeyQUFQFWYOZLIIRB-JDNHERCYSA-N
XLogP2.58
TPSA102.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 1-[(2R)-butan-2-yl]-5-[(1R)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione with MolForge

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Related Compounds

5-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 29146845
6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1-(1-phenylethyl)pyrimidine-2,4-dione
CID 4967828
6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1-methylpyrimidine-2,4-dione
CID 4968071
5-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one
CID 29098390
5-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
CID 29098395
1-(2,5-dimethoxyphenyl)-6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
CID 4834190
1-butyl-6-hydroxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
CID 3741940
1-(2-chlorophenyl)-6-hydroxy-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidine-2,4-dione
CID 1427764
4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;hydrochloride
CID 162645384
1-(2-ethoxyphenyl)-6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
CID 4833833
4-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzene-1,2-diol
CID 92727171
6-hydroxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-dione
CID 4868667

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]-5-[(1R)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-[(2R)-butan-2-yl]-5-[(1R)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione (CID 29098464) is 1-[(2R)-butan-2-yl]-5-[(1R)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R)-butan-2-yl]-5-[(1R)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R)-butan-2-yl]-5-[(1R)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione is CC[C@@H](C)n1c(O)c([C@H]2NCCc3c2[nH]c2ccc(Cl)cc32)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R)-butan-2-yl]-5-[(1R)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is QUFQFWYOZLIIRB-JDNHERCYSA-N. The full InChI is InChI=1S/C19H21ClN4O3/c1-3-9(2)24-18(26)14(17(25)23-19(24)27)16-15-11(6-7-21-16)12-8-10(20)4-5-13(12)22-15/h4-5,8-9,16,21-22,26H,3,6-7H2,1-2H3,(H,23,25,27)/t9-,16-/m1/s1.
What are the key properties of 1-[(2R)-butan-2-yl]-5-[(1R)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione?
1-[(2R)-butan-2-yl]-5-[(1R)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 388.86 g/mol, XLogP of 2.58, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-butan-2-yl]-5-[(1R)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 29098464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).