7-[(5-bromothiophen-2-yl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C18H23BrN4O2S — CID 136798287

IUPAC7-[(5-bromothiophen-2-yl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESC[C@H]1CN(c2nc3c(c(=O)[nH]2)CCN(Cc2ccc(Br)s2)C3)C[C@H](C)O1
InChIInChI=1S/C18H23BrN4O2S/c1-11-7-23(8-12(2)25-11)18-20-15-10-22(6-5-14(15)17(24)21-18)9-13-3-4-16(19)26-13/h3-4,11-12H,5-10H2,1-2H3,(H,20,21,24)/t11-,12-/m0/s1
InChIKeyXQKFSOZTSPNTSK-RYUDHWBXSA-N
MW439.38 g/mol
LogP2.77
Rot. Bonds3

About 7-[(5-bromothiophen-2-yl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[(5-bromothiophen-2-yl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136798287) has the molecular formula C18H23BrN4O2S and a molecular weight of 439.38 g/mol. Its IUPAC name is 7-[(5-bromothiophen-2-yl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(5-bromothiophen-2-yl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136798287
Molecular FormulaC18H23BrN4O2S
Molecular Weight439.38 g/mol
Exact Mass438.07
IUPAC Name7-[(5-bromothiophen-2-yl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESC[C@H]1CN(c2nc3c(c(=O)[nH]2)CCN(Cc2ccc(Br)s2)C3)C[C@H](C)O1
InChIInChI=1S/C18H23BrN4O2S/c1-11-7-23(8-12(2)25-11)18-20-15-10-22(6-5-14(15)17(24)21-18)9-13-3-4-16(19)26-13/h3-4,11-12H,5-10H2,1-2H3,(H,20,21,24)/t11-,12-/m0/s1
InChIKeyXQKFSOZTSPNTSK-RYUDHWBXSA-N
XLogP2.77
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(3-chlorophenyl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136888329
7-[(2,5-difluorophenyl)methyl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136888369
N-[4-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]phenyl]acetamide
CID 136888342
2-(2,6-dimethylmorpholin-4-yl)-7-[(2-hydroxynaphthalen-1-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135719623
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-7-(quinolin-8-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136888293
2-(2,6-dimethylmorpholin-4-yl)-7-(quinolin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135719738
7-[(5-methylthiophen-2-yl)methyl]-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136680848
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-[(3R)-3-phenylbutyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136798337
7-[[4-(diethylamino)-2-hydroxyphenyl]methyl]-2-(2,6-dimethylmorpholin-4-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135719627
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-7-[(4-ethoxy-3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137061499
2-(2,6-dimethylmorpholin-4-yl)-7-pyrimidin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136680753
7-cyclohexyl-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136798385

Frequently Asked Questions

What is the IUPAC name of 7-[(5-bromothiophen-2-yl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(5-bromothiophen-2-yl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136798287) is 7-[(5-bromothiophen-2-yl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(5-bromothiophen-2-yl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(5-bromothiophen-2-yl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is C[C@H]1CN(c2nc3c(c(=O)[nH]2)CCN(Cc2ccc(Br)s2)C3)C[C@H](C)O1.
What is the InChIKey of 7-[(5-bromothiophen-2-yl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is XQKFSOZTSPNTSK-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H23BrN4O2S/c1-11-7-23(8-12(2)25-11)18-20-15-10-22(6-5-14(15)17(24)21-18)9-13-3-4-16(19)26-13/h3-4,11-12H,5-10H2,1-2H3,(H,20,21,24)/t11-,12-/m0/s1.
What are the key properties of 7-[(5-bromothiophen-2-yl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(5-bromothiophen-2-yl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 439.38 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-bromothiophen-2-yl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136798287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).