2-[2-chloro-4-(dimethylamino)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-diethylpyrimidin-4-one

C27H33ClN4O2 — CID 10311007

IUPAC2-[2-chloro-4-(dimethylamino)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-diethylpyrimidin-4-one
SMILESCCO[C@H]1Cc2ccccc2[C@H]1Nc1c(CC)nc(-c2ccc(N(C)C)cc2Cl)n(CC)c1=O
InChIInChI=1S/C27H33ClN4O2/c1-6-22-25(30-24-19-12-10-9-11-17(19)15-23(24)34-8-3)27(33)32(7-2)26(29-22)20-14-13-18(31(4)5)16-21(20)28/h9-14,16,23-24,30H,6-8,15H2,1-5H3/t23-,24+/m0/s1
InChIKeyINEGGVKKXIDKPG-BJKOFHAPSA-N
MW481.04 g/mol
LogP5.33
Rot. Bonds8

About 2-[2-chloro-4-(dimethylamino)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-diethylpyrimidin-4-one

2-[2-chloro-4-(dimethylamino)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-diethylpyrimidin-4-one (PubChem CID 10311007) has the molecular formula C27H33ClN4O2 and a molecular weight of 481.04 g/mol. Its IUPAC name is 2-[2-chloro-4-(dimethylamino)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-diethylpyrimidin-4-one.

Molecular Properties

Compound Name2-[2-chloro-4-(dimethylamino)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-diethylpyrimidin-4-one
PubChem CID10311007
Molecular FormulaC27H33ClN4O2
Molecular Weight481.04 g/mol
Exact Mass480.23
IUPAC Name2-[2-chloro-4-(dimethylamino)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-diethylpyrimidin-4-one
SMILESCCO[C@H]1Cc2ccccc2[C@H]1Nc1c(CC)nc(-c2ccc(N(C)C)cc2Cl)n(CC)c1=O
InChIInChI=1S/C27H33ClN4O2/c1-6-22-25(30-24-19-12-10-9-11-17(19)15-23(24)34-8-3)27(33)32(7-2)26(29-22)20-14-13-18(31(4)5)16-21(20)28/h9-14,16,23-24,30H,6-8,15H2,1-5H3/t23-,24+/m0/s1
InChIKeyINEGGVKKXIDKPG-BJKOFHAPSA-N
XLogP5.33
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.04
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(dimethylamino)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-diethylpyrimidin-4-one?
The IUPAC name of 2-[2-chloro-4-(dimethylamino)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-diethylpyrimidin-4-one (CID 10311007) is 2-[2-chloro-4-(dimethylamino)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-diethylpyrimidin-4-one.
What is the SMILES notation for 2-[2-chloro-4-(dimethylamino)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-diethylpyrimidin-4-one?
The canonical SMILES for 2-[2-chloro-4-(dimethylamino)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-diethylpyrimidin-4-one is CCO[C@H]1Cc2ccccc2[C@H]1Nc1c(CC)nc(-c2ccc(N(C)C)cc2Cl)n(CC)c1=O.
What is the InChIKey of 2-[2-chloro-4-(dimethylamino)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-diethylpyrimidin-4-one?
The InChIKey is INEGGVKKXIDKPG-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H33ClN4O2/c1-6-22-25(30-24-19-12-10-9-11-17(19)15-23(24)34-8-3)27(33)32(7-2)26(29-22)20-14-13-18(31(4)5)16-21(20)28/h9-14,16,23-24,30H,6-8,15H2,1-5H3/t23-,24+/m0/s1.
What are the key properties of 2-[2-chloro-4-(dimethylamino)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-diethylpyrimidin-4-one?
2-[2-chloro-4-(dimethylamino)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-diethylpyrimidin-4-one has a molecular weight of 481.04 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(dimethylamino)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-diethylpyrimidin-4-one is sourced from PubChem (CID 10311007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).