1-(4-butoxy-2-propan-2-yl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione

C19H20ClFN4O3 — CID 157094447

IUPAC1-(4-butoxy-2-propan-2-yl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione
SMILESCCCCOc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21
InChIInChI=1S/C19H20ClFN4O3/c1-4-5-8-28-13-6-7-22-14(10(2)3)15(13)25-17-11(18(26)24-19(25)27)9-12(21)16(20)23-17/h6-7,9-10H,4-5,8H2,1-3H3,(H,24,26,27)
InChIKeyDKTZXWDPXLZUIE-UHFFFAOYSA-N
MW406.85 g/mol
LogP3.56
Rot. Bonds6

About 1-(4-butoxy-2-propan-2-yl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione

1-(4-butoxy-2-propan-2-yl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 157094447) has the molecular formula C19H20ClFN4O3 and a molecular weight of 406.85 g/mol. Its IUPAC name is 1-(4-butoxy-2-propan-2-yl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-butoxy-2-propan-2-yl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID157094447
Molecular FormulaC19H20ClFN4O3
Molecular Weight406.85 g/mol
Exact Mass406.12
IUPAC Name1-(4-butoxy-2-propan-2-yl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione
SMILESCCCCOc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21
InChIInChI=1S/C19H20ClFN4O3/c1-4-5-8-28-13-6-7-22-14(10(2)3)15(13)25-17-11(18(26)24-19(25)27)9-12(21)16(20)23-17/h6-7,9-10H,4-5,8H2,1-3H3,(H,24,26,27)
InChIKeyDKTZXWDPXLZUIE-UHFFFAOYSA-N
XLogP3.56
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxy-2-propan-2-yl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-(4-butoxy-2-propan-2-yl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione (CID 157094447) is 1-(4-butoxy-2-propan-2-yl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-butoxy-2-propan-2-yl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-(4-butoxy-2-propan-2-yl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione is CCCCOc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21.
What is the InChIKey of 1-(4-butoxy-2-propan-2-yl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is DKTZXWDPXLZUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN4O3/c1-4-5-8-28-13-6-7-22-14(10(2)3)15(13)25-17-11(18(26)24-19(25)27)9-12(21)16(20)23-17/h6-7,9-10H,4-5,8H2,1-3H3,(H,24,26,27).
What are the key properties of 1-(4-butoxy-2-propan-2-yl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione?
1-(4-butoxy-2-propan-2-yl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 406.85 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxy-2-propan-2-yl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 157094447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).