4-[(2,4-diaminopteridin-6-yl)-methylamino]benzoic acid;trihydrate

C14H19N7O5 — CID 19805902

IUPAC4-[(2,4-diaminopteridin-6-yl)-methylamino]benzoic acid;trihydrate
SMILESCN(c1ccc(C(=O)O)cc1)c1cnc2nc(N)nc(N)c2n1.O.O.O
InChIInChI=1S/C14H13N7O2.3H2O/c1-21(8-4-2-7(3-5-8)13(22)23)9-6-17-12-10(18-9)11(15)19-14(16)20-12;;;/h2-6H,1H3,(H,22,23)(H4,15,16,17,19,20);3*1H2
InChIKeyMMROCZRWTAMIJO-UHFFFAOYSA-N
MW365.35 g/mol
LogP-1.42
Rot. Bonds3

About 4-[(2,4-diaminopteridin-6-yl)-methylamino]benzoic acid;trihydrate

4-[(2,4-diaminopteridin-6-yl)-methylamino]benzoic acid;trihydrate (PubChem CID 19805902) has the molecular formula C14H19N7O5 and a molecular weight of 365.35 g/mol. Its IUPAC name is 4-[(2,4-diaminopteridin-6-yl)-methylamino]benzoic acid;trihydrate.

Molecular Properties

Compound Name4-[(2,4-diaminopteridin-6-yl)-methylamino]benzoic acid;trihydrate
PubChem CID19805902
Molecular FormulaC14H19N7O5
Molecular Weight365.35 g/mol
Exact Mass365.14
IUPAC Name4-[(2,4-diaminopteridin-6-yl)-methylamino]benzoic acid;trihydrate
SMILESCN(c1ccc(C(=O)O)cc1)c1cnc2nc(N)nc(N)c2n1.O.O.O
InChIInChI=1S/C14H13N7O2.3H2O/c1-21(8-4-2-7(3-5-8)13(22)23)9-6-17-12-10(18-9)11(15)19-14(16)20-12;;;/h2-6H,1H3,(H,22,23)(H4,15,16,17,19,20);3*1H2
InChIKeyMMROCZRWTAMIJO-UHFFFAOYSA-N
XLogP-1.42
TPSA238.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 5-1.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

Methotrexate
CID 126941
Methotrexate, (A+-)-
CID 4112
Methotrexate monohydrate
CID 165528
Talotrexin
CID 130731
D-Amethopterin
CID 72440
Methyl 1-(4-(((2,4-diaminopteridin-6-yl)methyl)(methyl)amino)benzoyl)piperidine-4-carboxylate
CID 23629645
4,4'-(Pyrimidine-2,4-diyldiimino)dibenzoic acid
CID 779302
Bisanilinopyrimidine, 4a
CID 70702132
Methotrexate-gamma-methylamide
CID 100266
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-
CID 360682
5-Amino-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 429689
5-(Carboxymethylamino)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 431573

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-diaminopteridin-6-yl)-methylamino]benzoic acid;trihydrate?
The IUPAC name of 4-[(2,4-diaminopteridin-6-yl)-methylamino]benzoic acid;trihydrate (CID 19805902) is 4-[(2,4-diaminopteridin-6-yl)-methylamino]benzoic acid;trihydrate.
What is the SMILES notation for 4-[(2,4-diaminopteridin-6-yl)-methylamino]benzoic acid;trihydrate?
The canonical SMILES for 4-[(2,4-diaminopteridin-6-yl)-methylamino]benzoic acid;trihydrate is CN(c1ccc(C(=O)O)cc1)c1cnc2nc(N)nc(N)c2n1.O.O.O.
What is the InChIKey of 4-[(2,4-diaminopteridin-6-yl)-methylamino]benzoic acid;trihydrate?
The InChIKey is MMROCZRWTAMIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7O2.3H2O/c1-21(8-4-2-7(3-5-8)13(22)23)9-6-17-12-10(18-9)11(15)19-14(16)20-12;;;/h2-6H,1H3,(H,22,23)(H4,15,16,17,19,20);3*1H2.
What are the key properties of 4-[(2,4-diaminopteridin-6-yl)-methylamino]benzoic acid;trihydrate?
4-[(2,4-diaminopteridin-6-yl)-methylamino]benzoic acid;trihydrate has a molecular weight of 365.35 g/mol, XLogP of -1.42, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-diaminopteridin-6-yl)-methylamino]benzoic acid;trihydrate is sourced from PubChem (CID 19805902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).