3-[3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile

C24H22FN5O3 — CID 90986902

IUPAC3-[3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile
SMILESCc1cc(C=CC#N)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(N)nc(F)c2)c1
InChIInChI=1S/C24H22FN5O3/c1-13(2)20-21(22(31)17-8-14(3)7-15(9-17)5-4-6-26)30(24(33)29-23(20)32)12-16-10-18(25)28-19(27)11-16/h4-5,7-11,13H,12H2,1-3H3,(H2,27,28)(H,29,32,33)
InChIKeyWJJWJWHWZBCDCM-UHFFFAOYSA-N
MW447.47 g/mol
LogP2.90
Rot. Bonds6

About 3-[3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile

3-[3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile (PubChem CID 90986902) has the molecular formula C24H22FN5O3 and a molecular weight of 447.47 g/mol. Its IUPAC name is 3-[3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile
PubChem CID90986902
Molecular FormulaC24H22FN5O3
Molecular Weight447.47 g/mol
Exact Mass447.17
IUPAC Name3-[3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile
SMILESCc1cc(C=CC#N)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(N)nc(F)c2)c1
InChIInChI=1S/C24H22FN5O3/c1-13(2)20-21(22(31)17-8-14(3)7-15(9-17)5-4-6-26)30(24(33)29-23(20)32)12-16-10-18(25)28-19(27)11-16/h4-5,7-11,13H,12H2,1-3H3,(H2,27,28)(H,29,32,33)
InChIKeyWJJWJWHWZBCDCM-UHFFFAOYSA-N
XLogP2.90
TPSA134.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 161450720
CID 161450720
3-[3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile
CID 59686844
6-(3,5-dimethylbenzoyl)-1-[[2-fluoro-6-(methylamino)-4-pyridinyl]methyl]-5-propan-2-ylpyrimidine-2,4-dione
CID 59184662
(E)-3-[3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile
CID 59184746
1-[(2-amino-6-methyl-4-pyridinyl)methyl]-6-(3-chloro-5-methylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 59184773
3-[2,6-dioxo-5-propan-2-yl-3-[(2,3,6-trifluoro-4-pyridinyl)methyl]pyrimidine-4-carbonyl]-5-methylbenzonitrile
CID 59184781
6-(3,5-dimethylbenzoyl)-1-(naphthalen-2-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 15957772
3-[C-[3-[(2-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]-N-hydroxycarbonimidoyl]-5-methylbenzonitrile
CID 59184694
3-[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]propanenitrile
CID 58203464
6-(3,5-dimethylbenzoyl)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-propan-2-ylpyrimidine-2,4-dione
CID 15957784
6-(3,5-dimethylbenzoyl)-1-(2-hydroxyethyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 58203503
1-[(2-amino-6-bromo-4-pyridinyl)methyl]-6-(4-chloro-6-methylpyridine-2-carbonyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 142691154

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile?
The IUPAC name of 3-[3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile (CID 90986902) is 3-[3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile.
What is the SMILES notation for 3-[3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile?
The canonical SMILES for 3-[3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile is Cc1cc(C=CC#N)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(N)nc(F)c2)c1.
What is the InChIKey of 3-[3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile?
The InChIKey is WJJWJWHWZBCDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3/c1-13(2)20-21(22(31)17-8-14(3)7-15(9-17)5-4-6-26)30(24(33)29-23(20)32)12-16-10-18(25)28-19(27)11-16/h4-5,7-11,13H,12H2,1-3H3,(H2,27,28)(H,29,32,33).
What are the key properties of 3-[3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile?
3-[3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile has a molecular weight of 447.47 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile is sourced from PubChem (CID 90986902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).