(4-chlorophenyl)methyl-[[4-[(4-chlorophenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium

C23H23Cl2N4S+ — CID 2125578

IUPAC(4-chlorophenyl)methyl-[[4-[(4-chlorophenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium
SMILESCc1sc2nc(C[NH2+]Cc3ccc(Cl)cc3)nc(NCc3ccc(Cl)cc3)c2c1C
InChIInChI=1S/C23H22Cl2N4S/c1-14-15(2)30-23-21(14)22(27-12-17-5-9-19(25)10-6-17)28-20(29-23)13-26-11-16-3-7-18(24)8-4-16/h3-10,26H,11-13H2,1-2H3,(H,27,28,29)/p+1
InChIKeyOUZUYTWEFGCTPO-UHFFFAOYSA-O
MW458.44 g/mol
LogP5.49
Rot. Bonds7

About (4-chlorophenyl)methyl-[[4-[(4-chlorophenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium

(4-chlorophenyl)methyl-[[4-[(4-chlorophenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium (PubChem CID 2125578) has the molecular formula C23H23Cl2N4S+ and a molecular weight of 458.44 g/mol. Its IUPAC name is (4-chlorophenyl)methyl-[[4-[(4-chlorophenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium.

Molecular Properties

Compound Name(4-chlorophenyl)methyl-[[4-[(4-chlorophenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium
PubChem CID2125578
Molecular FormulaC23H23Cl2N4S+
Molecular Weight458.44 g/mol
Exact Mass457.10
IUPAC Name(4-chlorophenyl)methyl-[[4-[(4-chlorophenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium
SMILESCc1sc2nc(C[NH2+]Cc3ccc(Cl)cc3)nc(NCc3ccc(Cl)cc3)c2c1C
InChIInChI=1S/C23H22Cl2N4S/c1-14-15(2)30-23-21(14)22(27-12-17-5-9-19(25)10-6-17)28-20(29-23)13-26-11-16-3-7-18(24)8-4-16/h3-10,26H,11-13H2,1-2H3,(H,27,28,29)/p+1
InChIKeyOUZUYTWEFGCTPO-UHFFFAOYSA-O
XLogP5.49
TPSA54.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.44
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4-chlorophenyl)methyl-[[4-[(4-chlorophenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium with MolForge

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Related Compounds

N-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 26455526
2-chloro-N-[(4-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 18460355
2-benzyl-N-[(4-methoxyphenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 91964672
methyl 2-[4-(benzylamino)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]acetate
CID 4549818
N-[(2-chlorophenyl)methyl]-2-[[(2-chlorophenyl)methylamino]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 2125559
4-[[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid
CID 28844051
N-[(3-chlorophenyl)methyl]-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 9281609
5,6-dimethyl-2-(phenylsulfanylmethyl)-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 9266914
2-[[(4-chlorophenyl)methylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 39150212
4-[[[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
CID 17436880
5,6-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 60502717
2-chloro-N-[(2-chlorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 82066631

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl-[[4-[(4-chlorophenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium?
The IUPAC name of (4-chlorophenyl)methyl-[[4-[(4-chlorophenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium (CID 2125578) is (4-chlorophenyl)methyl-[[4-[(4-chlorophenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium.
What is the SMILES notation for (4-chlorophenyl)methyl-[[4-[(4-chlorophenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium?
The canonical SMILES for (4-chlorophenyl)methyl-[[4-[(4-chlorophenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium is Cc1sc2nc(C[NH2+]Cc3ccc(Cl)cc3)nc(NCc3ccc(Cl)cc3)c2c1C.
What is the InChIKey of (4-chlorophenyl)methyl-[[4-[(4-chlorophenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium?
The InChIKey is OUZUYTWEFGCTPO-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22Cl2N4S/c1-14-15(2)30-23-21(14)22(27-12-17-5-9-19(25)10-6-17)28-20(29-23)13-26-11-16-3-7-18(24)8-4-16/h3-10,26H,11-13H2,1-2H3,(H,27,28,29)/p+1.
What are the key properties of (4-chlorophenyl)methyl-[[4-[(4-chlorophenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium?
(4-chlorophenyl)methyl-[[4-[(4-chlorophenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium has a molecular weight of 458.44 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl-[[4-[(4-chlorophenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium is sourced from PubChem (CID 2125578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).