2-amino-5-[(2,4-difluorophenyl)methyliminomethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

C14H11F2N5O — CID 135617079

IUPAC2-amino-5-[(2,4-difluorophenyl)methyliminomethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESNc1nc2[nH]cc(/C=N/Cc3ccc(F)cc3F)c2c(=O)[nH]1
InChIInChI=1S/C14H11F2N5O/c15-9-2-1-7(10(16)3-9)4-18-5-8-6-19-12-11(8)13(22)21-14(17)20-12/h1-3,5-6H,4H2,(H4,17,19,20,21,22)/b18-5+
InChIKeyCSNMBDVZUDHKEZ-BLLMUTORSA-N
MW303.27 g/mol
LogP1.73
Rot. Bonds3

About 2-amino-5-[(2,4-difluorophenyl)methyliminomethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

2-amino-5-[(2,4-difluorophenyl)methyliminomethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 135617079) has the molecular formula C14H11F2N5O and a molecular weight of 303.27 g/mol. Its IUPAC name is 2-amino-5-[(2,4-difluorophenyl)methyliminomethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-5-[(2,4-difluorophenyl)methyliminomethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID135617079
Molecular FormulaC14H11F2N5O
Molecular Weight303.27 g/mol
Exact Mass303.09
IUPAC Name2-amino-5-[(2,4-difluorophenyl)methyliminomethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESNc1nc2[nH]cc(/C=N/Cc3ccc(F)cc3F)c2c(=O)[nH]1
InChIInChI=1S/C14H11F2N5O/c15-9-2-1-7(10(16)3-9)4-18-5-8-6-19-12-11(8)13(22)21-14(17)20-12/h1-3,5-6H,4H2,(H4,17,19,20,21,22)/b18-5+
InChIKeyCSNMBDVZUDHKEZ-BLLMUTORSA-N
XLogP1.73
TPSA99.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-(benzyliminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 135617077
2-amino-5-[(E)-methoxyiminomethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 162687809
2-amino-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;hydrochloride
CID 165438335
2-amino-5-[(iodoamino)methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137316542
2-amino-5-benzyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 142732162
4-bromo-2-[(2,4-difluorophenyl)methyliminomethyl]phenol
CID 135657334
2-amino-5-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-6-(4-fluorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 135656204
2-amino-5-(butylaminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137066531
2-amino-7-fluoro-3H-quinazolin-4-one;vanadium
CID 160605565
3-amino-9-[(4-fluoroanilino)methyl]-2H-benzo[f]quinazolin-1-one
CID 135838219
5-[2-(4-acetylphenyl)ethyl]-2-amino-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;yttrium
CID 167680396
N-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide
CID 175094570

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(2,4-difluorophenyl)methyliminomethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-5-[(2,4-difluorophenyl)methyliminomethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 135617079) is 2-amino-5-[(2,4-difluorophenyl)methyliminomethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-5-[(2,4-difluorophenyl)methyliminomethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-5-[(2,4-difluorophenyl)methyliminomethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is Nc1nc2[nH]cc(/C=N/Cc3ccc(F)cc3F)c2c(=O)[nH]1.
What is the InChIKey of 2-amino-5-[(2,4-difluorophenyl)methyliminomethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is CSNMBDVZUDHKEZ-BLLMUTORSA-N. The full InChI is InChI=1S/C14H11F2N5O/c15-9-2-1-7(10(16)3-9)4-18-5-8-6-19-12-11(8)13(22)21-14(17)20-12/h1-3,5-6H,4H2,(H4,17,19,20,21,22)/b18-5+.
What are the key properties of 2-amino-5-[(2,4-difluorophenyl)methyliminomethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
2-amino-5-[(2,4-difluorophenyl)methyliminomethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 303.27 g/mol, XLogP of 1.73, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(2,4-difluorophenyl)methyliminomethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135617079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).