2-[[benzyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

C23H27N3O3S — CID 42843804

IUPAC2-[[benzyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC#CCOCC(O)CN(Cc1ccccc1)Cc1nc2sc(C(C)C)cc2c(=O)[nH]1
InChIInChI=1S/C23H27N3O3S/c1-4-10-29-15-18(27)13-26(12-17-8-6-5-7-9-17)14-21-24-22(28)19-11-20(16(2)3)30-23(19)25-21/h1,5-9,11,16,18,27H,10,12-15H2,2-3H3,(H,24,25,28)
InChIKeyUUCFWONVMMOTBX-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.12
Rot. Bonds10

About 2-[[benzyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[benzyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42843804) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 2-[[benzyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[benzyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID42843804
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name2-[[benzyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC#CCOCC(O)CN(Cc1ccccc1)Cc1nc2sc(C(C)C)cc2c(=O)[nH]1
InChIInChI=1S/C23H27N3O3S/c1-4-10-29-15-18(27)13-26(12-17-8-6-5-7-9-17)14-21-24-22(28)19-11-20(16(2)3)30-23(19)25-21/h1,5-9,11,16,18,27H,10,12-15H2,2-3H3,(H,24,25,28)
InChIKeyUUCFWONVMMOTBX-UHFFFAOYSA-N
XLogP3.12
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-propylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93222588
2-[[(3-ethoxy-2-hydroxypropyl)-ethylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42843826
2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93222567
2-[[(2-hydroxy-3-propan-2-yloxypropyl)-(2-methylpropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46028068
2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46028058
2-[[furan-2-ylmethyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839852
10-[[benzyl-(3-ethoxy-2-hydroxypropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 46016158
2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839987
2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methylbutyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46016208
2-[[(2-hydroxy-3-methylbutyl)-propan-2-ylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42843823
2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methoxypropyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840010
2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840020

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[benzyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (CID 42843804) is 2-[[benzyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[benzyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[benzyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is C#CCOCC(O)CN(Cc1ccccc1)Cc1nc2sc(C(C)C)cc2c(=O)[nH]1.
What is the InChIKey of 2-[[benzyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is UUCFWONVMMOTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-4-10-29-15-18(27)13-26(12-17-8-6-5-7-9-17)14-21-24-22(28)19-11-20(16(2)3)30-23(19)25-21/h1,5-9,11,16,18,27H,10,12-15H2,2-3H3,(H,24,25,28).
What are the key properties of 2-[[benzyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[benzyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 425.55 g/mol, XLogP of 3.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42843804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).