6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-methanimidoyl-4-(methylamino)-3-pyridinyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione

C20H15ClFN5O3S — CID 170772300

IUPAC6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-methanimidoyl-4-(methylamino)-3-pyridinyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILES[H]/N=C/c1cncc(-n2c(=O)[nH]c3cc(-c4cc(OC)c(F)cc4Cl)sc3c2=O)c1NC
InChIInChI=1S/C20H15ClFN5O3S/c1-24-17-9(6-23)7-25-8-14(17)27-19(28)18-13(26-20(27)29)5-16(31-18)10-3-15(30-2)12(22)4-11(10)21/h3-8,23H,1-2H3,(H,24,25)(H,26,29)/b23-6+
InChIKeyWLFQQHPQGSVQKQ-TXNBCWFRSA-N
MW459.89 g/mol
LogP3.64
Rot. Bonds5

About 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-methanimidoyl-4-(methylamino)-3-pyridinyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-methanimidoyl-4-(methylamino)-3-pyridinyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 170772300) has the molecular formula C20H15ClFN5O3S and a molecular weight of 459.89 g/mol. Its IUPAC name is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-methanimidoyl-4-(methylamino)-3-pyridinyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-methanimidoyl-4-(methylamino)-3-pyridinyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID170772300
Molecular FormulaC20H15ClFN5O3S
Molecular Weight459.89 g/mol
Exact Mass459.06
IUPAC Name6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-methanimidoyl-4-(methylamino)-3-pyridinyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILES[H]/N=C/c1cncc(-n2c(=O)[nH]c3cc(-c4cc(OC)c(F)cc4Cl)sc3c2=O)c1NC
InChIInChI=1S/C20H15ClFN5O3S/c1-24-17-9(6-23)7-25-8-14(17)27-19(28)18-13(26-20(27)29)5-16(31-18)10-3-15(30-2)12(22)4-11(10)21/h3-8,23H,1-2H3,(H,24,25)(H,26,29)/b23-6+
InChIKeyWLFQQHPQGSVQKQ-TXNBCWFRSA-N
XLogP3.64
TPSA112.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.89
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

US20240116946, Example 482
CID 171903052
US20240116946, Example 513
CID 171903080
US20240116946, Example 1056
CID 171903170
US20240116946, Example 649
CID 171903197
US20240116946, Example 652
CID 171903200
US20240116946, Example 653
CID 171903201
US20240116946, Example 654
CID 171903202
US20240116946, Example 750
CID 171903294
US20240116946, Example 976
CID 171903501
US20240116946, Example 1010
CID 171903526
US20240116946, Example 1011
CID 171903527
US20240116946, Example 1049
CID 171903547

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-methanimidoyl-4-(methylamino)-3-pyridinyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-methanimidoyl-4-(methylamino)-3-pyridinyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 170772300) is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-methanimidoyl-4-(methylamino)-3-pyridinyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-methanimidoyl-4-(methylamino)-3-pyridinyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-methanimidoyl-4-(methylamino)-3-pyridinyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione is [H]/N=C/c1cncc(-n2c(=O)[nH]c3cc(-c4cc(OC)c(F)cc4Cl)sc3c2=O)c1NC.
What is the InChIKey of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-methanimidoyl-4-(methylamino)-3-pyridinyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is WLFQQHPQGSVQKQ-TXNBCWFRSA-N. The full InChI is InChI=1S/C20H15ClFN5O3S/c1-24-17-9(6-23)7-25-8-14(17)27-19(28)18-13(26-20(27)29)5-16(31-18)10-3-15(30-2)12(22)4-11(10)21/h3-8,23H,1-2H3,(H,24,25)(H,26,29)/b23-6+.
What are the key properties of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-methanimidoyl-4-(methylamino)-3-pyridinyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-methanimidoyl-4-(methylamino)-3-pyridinyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 459.89 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-methanimidoyl-4-(methylamino)-3-pyridinyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 170772300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).