2-(4-aminobutylamino)-4-(3-methylanilino)-6H-pyrido[4,3-d]pyrimidin-5-one;bis(2,2,2-trifluoroacetic acid)

C22H24F6N6O5 — CID 44528140

IUPAC2-(4-aminobutylamino)-4-(3-methylanilino)-6H-pyrido[4,3-d]pyrimidin-5-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(Nc2nc(NCCCCN)nc3cc[nH]c(=O)c23)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N6O.2C2HF3O2/c1-12-5-4-6-13(11-12)22-16-15-14(7-10-20-17(15)25)23-18(24-16)21-9-3-2-8-19;2*3-2(4,5)1(6)7/h4-7,10-11H,2-3,8-9,19H2,1H3,(H,20,25)(H2,21,22,23,24);2*(H,6,7)
InChIKeyXGOMZWRFRPWLGM-UHFFFAOYSA-N
MW566.46 g/mol
LogP3.79
Rot. Bonds7

About 2-(4-aminobutylamino)-4-(3-methylanilino)-6H-pyrido[4,3-d]pyrimidin-5-one;bis(2,2,2-trifluoroacetic acid)

2-(4-aminobutylamino)-4-(3-methylanilino)-6H-pyrido[4,3-d]pyrimidin-5-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 44528140) has the molecular formula C22H24F6N6O5 and a molecular weight of 566.46 g/mol. Its IUPAC name is 2-(4-aminobutylamino)-4-(3-methylanilino)-6H-pyrido[4,3-d]pyrimidin-5-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(4-aminobutylamino)-4-(3-methylanilino)-6H-pyrido[4,3-d]pyrimidin-5-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID44528140
Molecular FormulaC22H24F6N6O5
Molecular Weight566.46 g/mol
Exact Mass566.17
IUPAC Name2-(4-aminobutylamino)-4-(3-methylanilino)-6H-pyrido[4,3-d]pyrimidin-5-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(Nc2nc(NCCCCN)nc3cc[nH]c(=O)c23)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N6O.2C2HF3O2/c1-12-5-4-6-13(11-12)22-16-15-14(7-10-20-17(15)25)23-18(24-16)21-9-3-2-8-19;2*3-2(4,5)1(6)7/h4-7,10-11H,2-3,8-9,19H2,1H3,(H,20,25)(H2,21,22,23,24);2*(H,6,7)
InChIKeyXGOMZWRFRPWLGM-UHFFFAOYSA-N
XLogP3.79
TPSA183.32 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.46
LogP ≤ 53.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutylamino)-4-(3-methylanilino)-6H-pyrido[4,3-d]pyrimidin-5-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(4-aminobutylamino)-4-(3-methylanilino)-6H-pyrido[4,3-d]pyrimidin-5-one;bis(2,2,2-trifluoroacetic acid) (CID 44528140) is 2-(4-aminobutylamino)-4-(3-methylanilino)-6H-pyrido[4,3-d]pyrimidin-5-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(4-aminobutylamino)-4-(3-methylanilino)-6H-pyrido[4,3-d]pyrimidin-5-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(4-aminobutylamino)-4-(3-methylanilino)-6H-pyrido[4,3-d]pyrimidin-5-one;bis(2,2,2-trifluoroacetic acid) is Cc1cccc(Nc2nc(NCCCCN)nc3cc[nH]c(=O)c23)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(4-aminobutylamino)-4-(3-methylanilino)-6H-pyrido[4,3-d]pyrimidin-5-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XGOMZWRFRPWLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O.2C2HF3O2/c1-12-5-4-6-13(11-12)22-16-15-14(7-10-20-17(15)25)23-18(24-16)21-9-3-2-8-19;2*3-2(4,5)1(6)7/h4-7,10-11H,2-3,8-9,19H2,1H3,(H,20,25)(H2,21,22,23,24);2*(H,6,7).
What are the key properties of 2-(4-aminobutylamino)-4-(3-methylanilino)-6H-pyrido[4,3-d]pyrimidin-5-one;bis(2,2,2-trifluoroacetic acid)?
2-(4-aminobutylamino)-4-(3-methylanilino)-6H-pyrido[4,3-d]pyrimidin-5-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 566.46 g/mol, XLogP of 3.79, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutylamino)-4-(3-methylanilino)-6H-pyrido[4,3-d]pyrimidin-5-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 44528140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).