N-[(3-chlorophenyl)methyl]-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

C20H24ClN4OS+ — CID 9281609

IUPACN-[(3-chlorophenyl)methyl]-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(C[NH+]3CCOCC3)nc(NCc3cccc(Cl)c3)c2c1C
InChIInChI=1S/C20H23ClN4OS/c1-13-14(2)27-20-18(13)19(22-11-15-4-3-5-16(21)10-15)23-17(24-20)12-25-6-8-26-9-7-25/h3-5,10H,6-9,11-12H2,1-2H3,(H,22,23,24)/p+1
InChIKeyLWBCWPYOAAVFRC-UHFFFAOYSA-O
MW403.96 g/mol
LogP2.99
Rot. Bonds5

About N-[(3-chlorophenyl)methyl]-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

N-[(3-chlorophenyl)methyl]-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 9281609) has the molecular formula C20H24ClN4OS+ and a molecular weight of 403.96 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID9281609
Molecular FormulaC20H24ClN4OS+
Molecular Weight403.96 g/mol
Exact Mass403.14
IUPAC NameN-[(3-chlorophenyl)methyl]-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(C[NH+]3CCOCC3)nc(NCc3cccc(Cl)c3)c2c1C
InChIInChI=1S/C20H23ClN4OS/c1-13-14(2)27-20-18(13)19(22-11-15-4-3-5-16(21)10-15)23-17(24-20)12-25-6-8-26-9-7-25/h3-5,10H,6-9,11-12H2,1-2H3,(H,22,23,24)/p+1
InChIKeyLWBCWPYOAAVFRC-UHFFFAOYSA-O
XLogP2.99
TPSA51.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.96
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorophenyl)-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 9212139
N-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 26455526
5-[[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1,3-dihydrobenzimidazol-2-one
CID 9332973
4-[[5,6-dimethyl-4-(3-methylphenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
CID 9213192
4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]morpholine
CID 2125585
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 2553400
(4-chlorophenyl)methyl-[[4-[(4-chlorophenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium
CID 2125578
2-[[5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl-dimethylazanium
CID 2093341
2-benzyl-N-[(4-methoxyphenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 91964672
2-benzyl-5,6-dimethyl-N-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 91964664
5,6-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 60502717
5,6-dimethyl-2-(morpholin-4-ylmethyl)-N-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 31055335

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine (CID 9281609) is N-[(3-chlorophenyl)methyl]-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine is Cc1sc2nc(C[NH+]3CCOCC3)nc(NCc3cccc(Cl)c3)c2c1C.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is LWBCWPYOAAVFRC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23ClN4OS/c1-13-14(2)27-20-18(13)19(22-11-15-4-3-5-16(21)10-15)23-17(24-20)12-25-6-8-26-9-7-25/h3-5,10H,6-9,11-12H2,1-2H3,(H,22,23,24)/p+1.
What are the key properties of N-[(3-chlorophenyl)methyl]-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
N-[(3-chlorophenyl)methyl]-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 403.96 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 9281609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).