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

C20H18F2N6O2 — CID 178058820

IUPAC5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
SMILESC#CCn1c(C)c(N(N)c2cc(F)c(F)cc2N)c(=O)n(-c2cncc(C)c2)c1=O
InChIInChI=1S/C20H18F2N6O2/c1-4-5-26-12(3)18(28(24)17-8-15(22)14(21)7-16(17)23)19(29)27(20(26)30)13-6-11(2)9-25-10-13/h1,6-10H,5,23-24H2,2-3H3
InChIKeyUZMZWSQPSWHMDK-UHFFFAOYSA-N
MW412.40 g/mol
LogP1.52
Rot. Bonds4

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

5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione (PubChem CID 178058820) has the molecular formula C20H18F2N6O2 and a molecular weight of 412.40 g/mol. Its IUPAC name is 5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
PubChem CID178058820
Molecular FormulaC20H18F2N6O2
Molecular Weight412.40 g/mol
Exact Mass412.15
IUPAC Name5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
SMILESC#CCn1c(C)c(N(N)c2cc(F)c(F)cc2N)c(=O)n(-c2cncc(C)c2)c1=O
InChIInChI=1S/C20H18F2N6O2/c1-4-5-26-12(3)18(28(24)17-8-15(22)14(21)7-16(17)23)19(29)27(20(26)30)13-6-11(2)9-25-10-13/h1,6-10H,5,23-24H2,2-3H3
InChIKeyUZMZWSQPSWHMDK-UHFFFAOYSA-N
XLogP1.52
TPSA112.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 51.52
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)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
The IUPAC name of 5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione (CID 178058820) is 5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione.
What is the SMILES notation for 5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
The canonical SMILES for 5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione is C#CCn1c(C)c(N(N)c2cc(F)c(F)cc2N)c(=O)n(-c2cncc(C)c2)c1=O.
What is the InChIKey of 5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
The InChIKey is UZMZWSQPSWHMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O2/c1-4-5-26-12(3)18(28(24)17-8-15(22)14(21)7-16(17)23)19(29)27(20(26)30)13-6-11(2)9-25-10-13/h1,6-10H,5,23-24H2,2-3H3.
What are the key properties of 5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione has a molecular weight of 412.40 g/mol, XLogP of 1.52, 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)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione is sourced from PubChem (CID 178058820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).