5-(N,2-diamino-4,5-difluoroanilino)-1-(1-ethynylcyclobutyl)-6-methyl-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione

C23H22F2N6O2 — CID 178058775

IUPAC5-(N,2-diamino-4,5-difluoroanilino)-1-(1-ethynylcyclobutyl)-6-methyl-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione
SMILESC#CC1(n2c(C)c(N(N)c3cc(F)c(F)cc3N)c(=O)n(-c3cncc(C)c3)c2=O)CCC1
InChIInChI=1S/C23H22F2N6O2/c1-4-23(6-5-7-23)30-14(3)20(31(27)19-10-17(25)16(24)9-18(19)26)21(32)29(22(30)33)15-8-13(2)11-28-12-15/h1,8-12H,5-7,26-27H2,2-3H3
InChIKeyPMAHUYDKDNXJFX-UHFFFAOYSA-N
MW452.47 g/mol
LogP2.40
Rot. Bonds4

About 5-(N,2-diamino-4,5-difluoroanilino)-1-(1-ethynylcyclobutyl)-6-methyl-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione

5-(N,2-diamino-4,5-difluoroanilino)-1-(1-ethynylcyclobutyl)-6-methyl-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione (PubChem CID 178058775) has the molecular formula C23H22F2N6O2 and a molecular weight of 452.47 g/mol. Its IUPAC name is 5-(N,2-diamino-4,5-difluoroanilino)-1-(1-ethynylcyclobutyl)-6-methyl-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(N,2-diamino-4,5-difluoroanilino)-1-(1-ethynylcyclobutyl)-6-methyl-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione
PubChem CID178058775
Molecular FormulaC23H22F2N6O2
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Name5-(N,2-diamino-4,5-difluoroanilino)-1-(1-ethynylcyclobutyl)-6-methyl-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione
SMILESC#CC1(n2c(C)c(N(N)c3cc(F)c(F)cc3N)c(=O)n(-c3cncc(C)c3)c2=O)CCC1
InChIInChI=1S/C23H22F2N6O2/c1-4-23(6-5-7-23)30-14(3)20(31(27)19-10-17(25)16(24)9-18(19)26)21(32)29(22(30)33)15-8-13(2)11-28-12-15/h1,8-12H,5-7,26-27H2,2-3H3
InChIKeyPMAHUYDKDNXJFX-UHFFFAOYSA-N
XLogP2.40
TPSA112.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(N,2-diamino-4,5-difluoroanilino)-1-(1-ethynylcyclobutyl)-6-methyl-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione?
The IUPAC name of 5-(N,2-diamino-4,5-difluoroanilino)-1-(1-ethynylcyclobutyl)-6-methyl-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione (CID 178058775) is 5-(N,2-diamino-4,5-difluoroanilino)-1-(1-ethynylcyclobutyl)-6-methyl-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-(N,2-diamino-4,5-difluoroanilino)-1-(1-ethynylcyclobutyl)-6-methyl-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-(N,2-diamino-4,5-difluoroanilino)-1-(1-ethynylcyclobutyl)-6-methyl-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione is C#CC1(n2c(C)c(N(N)c3cc(F)c(F)cc3N)c(=O)n(-c3cncc(C)c3)c2=O)CCC1.
What is the InChIKey of 5-(N,2-diamino-4,5-difluoroanilino)-1-(1-ethynylcyclobutyl)-6-methyl-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione?
The InChIKey is PMAHUYDKDNXJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O2/c1-4-23(6-5-7-23)30-14(3)20(31(27)19-10-17(25)16(24)9-18(19)26)21(32)29(22(30)33)15-8-13(2)11-28-12-15/h1,8-12H,5-7,26-27H2,2-3H3.
What are the key properties of 5-(N,2-diamino-4,5-difluoroanilino)-1-(1-ethynylcyclobutyl)-6-methyl-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione?
5-(N,2-diamino-4,5-difluoroanilino)-1-(1-ethynylcyclobutyl)-6-methyl-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione has a molecular weight of 452.47 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N,2-diamino-4,5-difluoroanilino)-1-(1-ethynylcyclobutyl)-6-methyl-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione is sourced from PubChem (CID 178058775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).