2-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-prop-2-enylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C22H27N3O3S — CID 93194477

IUPAC2-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-prop-2-enylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCN(Cc1nc2sc(C)c(C)c2c(=O)[nH]1)C[C@@H](O)COCc1ccccc1
InChIInChI=1S/C22H27N3O3S/c1-4-10-25(11-18(26)14-28-13-17-8-6-5-7-9-17)12-19-23-21(27)20-15(2)16(3)29-22(20)24-19/h4-9,18,26H,1,10-14H2,2-3H3,(H,23,24,27)/t18-/m1/s1
InChIKeyMKIJCSSYTNGZPI-GOSISDBHSA-N
MW413.54 g/mol
LogP3.17
Rot. Bonds10

About 2-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-prop-2-enylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-prop-2-enylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 93194477) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 2-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-prop-2-enylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-prop-2-enylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID93194477
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name2-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-prop-2-enylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCN(Cc1nc2sc(C)c(C)c2c(=O)[nH]1)C[C@@H](O)COCc1ccccc1
InChIInChI=1S/C22H27N3O3S/c1-4-10-25(11-18(26)14-28-13-17-8-6-5-7-9-17)12-19-23-21(27)20-15(2)16(3)29-22(20)24-19/h4-9,18,26H,1,10-14H2,2-3H3,(H,23,24,27)/t18-/m1/s1
InChIKeyMKIJCSSYTNGZPI-GOSISDBHSA-N
XLogP3.17
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-prop-2-enylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93194478
2-[[2-hydroxyhex-5-enyl(prop-2-enyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 24715009
2-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-(2-methoxyethyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195618
prop-2-enyl 2-[[cyclopropyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 42839773
2-[[(2-hydroxy-3-prop-2-enoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018771
11-benzyl-5-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-prop-2-enylamino]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 46015682
2-[[[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195637
(7R)-2-[[benzyl-[(2S)-2-hydroxy-3-phenylmethoxypropyl]amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93194580
2-[[(2-hydroxy-3-phenylmethoxypropyl)-(3-methylbutyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46016121
2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840020
2-[[[2-hydroxy-3-(2-methylphenoxy)propyl]-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018525
2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-(2-methoxyethyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93194330

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-prop-2-enylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-prop-2-enylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 93194477) is 2-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-prop-2-enylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-prop-2-enylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-prop-2-enylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is C=CCN(Cc1nc2sc(C)c(C)c2c(=O)[nH]1)C[C@@H](O)COCc1ccccc1.
What is the InChIKey of 2-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-prop-2-enylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is MKIJCSSYTNGZPI-GOSISDBHSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-4-10-25(11-18(26)14-28-13-17-8-6-5-7-9-17)12-19-23-21(27)20-15(2)16(3)29-22(20)24-19/h4-9,18,26H,1,10-14H2,2-3H3,(H,23,24,27)/t18-/m1/s1.
What are the key properties of 2-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-prop-2-enylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-prop-2-enylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 413.54 g/mol, XLogP of 3.17, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-prop-2-enylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 93194477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).