3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoic acid

C14H11Cl2N7O2 — CID 10022649

IUPAC3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoic acid
SMILESNc1nc(N)c2nc(CNc3c(Cl)cc(C(=O)O)cc3Cl)cnc2n1
InChIInChI=1S/C14H11Cl2N7O2/c15-7-1-5(13(24)25)2-8(16)9(7)19-3-6-4-20-12-10(21-6)11(17)22-14(18)23-12/h1-2,4,19H,3H2,(H,24,25)(H4,17,18,20,22,23)
InChIKeyAKNLZOOFKCHMKS-UHFFFAOYSA-N
MW380.20 g/mol
LogP2.20
Rot. Bonds4

About 3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoic acid

3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoic acid (PubChem CID 10022649) has the molecular formula C14H11Cl2N7O2 and a molecular weight of 380.20 g/mol. Its IUPAC name is 3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoic acid
PubChem CID10022649
Molecular FormulaC14H11Cl2N7O2
Molecular Weight380.20 g/mol
Exact Mass379.04
IUPAC Name3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoic acid
SMILESNc1nc(N)c2nc(CNc3c(Cl)cc(C(=O)O)cc3Cl)cnc2n1
InChIInChI=1S/C14H11Cl2N7O2/c15-7-1-5(13(24)25)2-8(16)9(7)19-3-6-4-20-12-10(21-6)11(17)22-14(18)23-12/h1-2,4,19H,3H2,(H,24,25)(H4,17,18,20,22,23)
InChIKeyAKNLZOOFKCHMKS-UHFFFAOYSA-N
XLogP2.20
TPSA152.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.20
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoic acid with MolForge

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Related Compounds

sodium 3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-hydroxy-4-oxobutanoate
CID 138400864
4-[2-(2,4-diaminopteridin-6-yl)ethylsulfanyl]benzoic acid
CID 12658994
dipropan-2-yl (2S,4R)-2-[[3-chloro-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-fluoropentanedioate
CID 11801307
[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methylphosphonic acid
CID 46918286
2-[2-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]-2-oxoethyl]pentanedioic acid
CID 15950455
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 156540274
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]hexanoic acid
CID 166938167
4-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid
CID 123386629
(2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxohexanoic acid
CID 170255875
sodium 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate
CID 74089514
4-[2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]ethyl]benzenesulfonic acid
CID 46913625
1-[1-[[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methyl]piperidin-4-yl]propan-1-one
CID 23629643

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoic acid?
The IUPAC name of 3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoic acid (CID 10022649) is 3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoic acid?
The canonical SMILES for 3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoic acid is Nc1nc(N)c2nc(CNc3c(Cl)cc(C(=O)O)cc3Cl)cnc2n1.
What is the InChIKey of 3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoic acid?
The InChIKey is AKNLZOOFKCHMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N7O2/c15-7-1-5(13(24)25)2-8(16)9(7)19-3-6-4-20-12-10(21-6)11(17)22-14(18)23-12/h1-2,4,19H,3H2,(H,24,25)(H4,17,18,20,22,23).
What are the key properties of 3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoic acid?
3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoic acid has a molecular weight of 380.20 g/mol, XLogP of 2.20, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoic acid is sourced from PubChem (CID 10022649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).