2-[[(2-hydroxy-3-methylbutyl)-propan-2-ylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

C18H29N3O2S — CID 42843823

IUPAC2-[[(2-hydroxy-3-methylbutyl)-propan-2-ylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)c1cc2c(=O)[nH]c(CN(CC(O)C(C)C)C(C)C)nc2s1
InChIInChI=1S/C18H29N3O2S/c1-10(2)14(22)8-21(12(5)6)9-16-19-17(23)13-7-15(11(3)4)24-18(13)20-16/h7,10-12,14,22H,8-9H2,1-6H3,(H,19,20,23)
InChIKeyKZWIFTZQRKILBC-UHFFFAOYSA-N
MW351.52 g/mol
LogP3.34
Rot. Bonds7

About 2-[[(2-hydroxy-3-methylbutyl)-propan-2-ylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[(2-hydroxy-3-methylbutyl)-propan-2-ylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42843823) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is 2-[[(2-hydroxy-3-methylbutyl)-propan-2-ylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(2-hydroxy-3-methylbutyl)-propan-2-ylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID42843823
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Name2-[[(2-hydroxy-3-methylbutyl)-propan-2-ylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)c1cc2c(=O)[nH]c(CN(CC(O)C(C)C)C(C)C)nc2s1
InChIInChI=1S/C18H29N3O2S/c1-10(2)14(22)8-21(12(5)6)9-16-19-17(23)13-7-15(11(3)4)24-18(13)20-16/h7,10-12,14,22H,8-9H2,1-6H3,(H,19,20,23)
InChIKeyKZWIFTZQRKILBC-UHFFFAOYSA-N
XLogP3.34
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(2-hydroxy-3-methylbutyl)-propan-2-ylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(3-ethoxy-2-hydroxypropyl)-ethylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42843826
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-[[[(2S)-3-ethoxy-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93222567
2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-propylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93222588
2-[[benzyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42843804
6-propan-2-yl-2-[(prop-2-enylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 24715781
2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46028058
methyl (2R)-2-[[2-[(4-oxo-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoate
CID 95395732
N-(1H-indol-4-yl)-2-[(4-oxo-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 56762295
2-(2,2-dimethylpropyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 165482803
2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-propan-2-ylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839853
5-(2,5-dimethylphenyl)-2-[[[(2R)-2-hydroxy-3-methoxypropyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195664

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-hydroxy-3-methylbutyl)-propan-2-ylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[(2-hydroxy-3-methylbutyl)-propan-2-ylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (CID 42843823) is 2-[[(2-hydroxy-3-methylbutyl)-propan-2-ylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(2-hydroxy-3-methylbutyl)-propan-2-ylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(2-hydroxy-3-methylbutyl)-propan-2-ylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is CC(C)c1cc2c(=O)[nH]c(CN(CC(O)C(C)C)C(C)C)nc2s1.
What is the InChIKey of 2-[[(2-hydroxy-3-methylbutyl)-propan-2-ylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is KZWIFTZQRKILBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-10(2)14(22)8-21(12(5)6)9-16-19-17(23)13-7-15(11(3)4)24-18(13)20-16/h7,10-12,14,22H,8-9H2,1-6H3,(H,19,20,23).
What are the key properties of 2-[[(2-hydroxy-3-methylbutyl)-propan-2-ylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[(2-hydroxy-3-methylbutyl)-propan-2-ylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 351.52 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-hydroxy-3-methylbutyl)-propan-2-ylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42843823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).